Intedanib-D3

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₃₁H₃₃N₅O₄

Molecular Weight

542.6 g/mol

InChI Key

XZXHXSATPCNXJR-LTZCEKDDSA-N

1 2D Structure

Intedanib-D3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (3Z)-3-[[4-[methyl-[2-[4-(trideuteriomethyl)piperazin-1-yl]acetyl]amino]anilino]-phenylmethylidene]-2-oxo-1H-indole-6-carboxylate

2.1.2 InChI

InChI=1S/C31H33N5O4/c1-34-15-17-36(18-16-34)20-27(37)35(2)24-12-10-23(11-13-24)32-29(21-7-5-4-6-8-21)28-25-14-9-22(31(39)40-3)19-26(25)33-30(28)38/h4-14,19,32H,15-18,20H2,1-3H3,(H,33,38)/b29-28-/i1D3

2.1.3 InChI Key

XZXHXSATPCNXJR-LTZCEKDDSA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)NC(=C3C4=C(C=C(C=C4)C(=O)OC)NC3=O)C5=CC=CC=C5

2.1.5 Isomeric SMILES

[2H]C([2H])([2H])N1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N/C(=C\3/C4=C(C=C(C=C4)C(=O)OC)NC3=O)/C5=CC=CC=C5

2.2 Create Date

2013-11-01

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₃N₅O₄
Molecular Weight	542.6 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	542.27208479 g/mol
Monoisotopic Mass	542.27208479 g/mol
Topological Polar Surface Area	94.2 A^2
Heavy Atom Count	40
Formal Charge	0
Complexity	947
Isotope Atom Count	3
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1