CAS 219583-10-5

1 2D Structure

CAS 219583-10-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

2.1.2 InChI

InChI=1S/C25H25N3O4S/c1-16-6-4-5-7-24(16)33(30,31)27-25(29)18-9-8-17(23(13-18)32-3)12-19-15-28(2)22-11-10-20(26)14-21(19)22/h4-11,13-15H,12,26H2,1-3H3,(H,27,29)

2.1.3 InChI Key

HNBZIIQASMYNPG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)N)C)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 219583-10-5

2. 4-[(5-amino-1-methylindol-3-yl)methyl]-3-methoxy-n-(2-methylphenyl)sulfonylbenzamide

3. Schembl13772139

4. Dtxsid60466385

5. Zinc95932630

6. 583a105

7. 4-[(5-amino-1-methyl-1h-indol-3-yl)methyl]-3-methoxy-n-(2-methylbenzene-1-sulfonyl)benzamide

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₅N₃O₄S
Molecular Weight	463.6 g/mol
XLogP3	4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	463.15657746 g/mol
Monoisotopic Mass	463.15657746 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	785
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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