4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C38H44N4O6S — CID 70374519

IUPAC4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1c(CCC(=O)N2CCCC2)c(CCC(=O)N2CCCC2)c2ccccc21
InChIInChI=1S/C38H44N4O6S/c1-27-11-3-6-14-35(27)49(46,47)39-38(45)28-15-16-29(34(25-28)48-2)26-42-32-13-5-4-12-30(32)31(17-19-36(43)40-21-7-8-22-40)33(42)18-20-37(44)41-23-9-10-24-41/h3-6,11-16,25H,7-10,17-24,26H2,1-2H3,(H,39,45)
InChIKeyIGMYRUDCXMVXQL-UHFFFAOYSA-N
MW684.86 g/mol
LogP5.24
Rot. Bonds12

About 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 70374519) has the molecular formula C38H44N4O6S and a molecular weight of 684.86 g/mol. Its IUPAC name is 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID70374519
Molecular FormulaC38H44N4O6S
Molecular Weight684.86 g/mol
Exact Mass684.30
IUPAC Name4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1c(CCC(=O)N2CCCC2)c(CCC(=O)N2CCCC2)c2ccccc21
InChIInChI=1S/C38H44N4O6S/c1-27-11-3-6-14-35(27)49(46,47)39-38(45)28-15-16-29(34(25-28)48-2)26-42-32-13-5-4-12-30(32)31(17-19-36(43)40-21-7-8-22-40)33(42)18-20-37(44)41-23-9-10-24-41/h3-6,11-16,25H,7-10,17-24,26H2,1-2H3,(H,39,45)
InChIKeyIGMYRUDCXMVXQL-UHFFFAOYSA-N
XLogP5.24
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 91803930
4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882549
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882540
cyclopentyl N-[2,3-bis[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-(trideuteriomethyl)indol-5-yl]carbamate
CID 171381529
4-[[5-[4-(dimethylamino)-4-oxobutyl]-1-propan-2-ylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882645
3-[(2-methoxyphenyl)sulfamoyl]-4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55364363
3-methoxy-N-(2-methylphenyl)sulfonyl-4-[[5-[4-oxo-4-(propan-2-ylamino)butyl]-1-propylindol-3-yl]methyl]benzamide
CID 14882628
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
calcium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 23365845
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methyl-N-(4-propylpiperidin-1-yl)indole-5-carboxamide
CID 14948500
(1-deuteriocyclopentyl) N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 25192646

Frequently Asked Questions

What is the IUPAC name of 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (CID 70374519) is 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1c(CCC(=O)N2CCCC2)c(CCC(=O)N2CCCC2)c2ccccc21.
What is the InChIKey of 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is IGMYRUDCXMVXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N4O6S/c1-27-11-3-6-14-35(27)49(46,47)39-38(45)28-15-16-29(34(25-28)48-2)26-42-32-13-5-4-12-30(32)31(17-19-36(43)40-21-7-8-22-40)33(42)18-20-37(44)41-23-9-10-24-41/h3-6,11-16,25H,7-10,17-24,26H2,1-2H3,(H,39,45).
What are the key properties of 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 684.86 g/mol, XLogP of 5.24, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 70374519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).