4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

C38H40N4O6S — CID 14882549

IUPAC4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(/C=C/C(=O)N2CCCC2)c2ccc(/C=C/C(=O)N3CCCC3)cc21
InChIInChI=1S/C38H40N4O6S/c1-27-9-3-4-10-35(27)49(46,47)39-38(45)29-13-14-31(34(24-29)48-2)26-42-25-30(15-18-37(44)41-21-7-8-22-41)32-16-11-28(23-33(32)42)12-17-36(43)40-19-5-6-20-40/h3-4,9-18,23-25H,5-8,19-22,26H2,1-2H3,(H,39,45)/b17-12+,18-15+
InChIKeyXQAMHEKNRAEQIS-NLKSIUOISA-N
MW680.83 g/mol
LogP5.40
Rot. Bonds10

About 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide

4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (PubChem CID 14882549) has the molecular formula C38H40N4O6S and a molecular weight of 680.83 g/mol. Its IUPAC name is 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
PubChem CID14882549
Molecular FormulaC38H40N4O6S
Molecular Weight680.83 g/mol
Exact Mass680.27
IUPAC Name4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(/C=C/C(=O)N2CCCC2)c2ccc(/C=C/C(=O)N3CCCC3)cc21
InChIInChI=1S/C38H40N4O6S/c1-27-9-3-4-10-35(27)49(46,47)39-38(45)29-13-14-31(34(24-29)48-2)26-42-25-30(15-18-37(44)41-21-7-8-22-41)32-16-11-28(23-33(32)42)12-17-36(43)40-19-5-6-20-40/h3-4,9-18,23-25H,5-8,19-22,26H2,1-2H3,(H,39,45)/b17-12+,18-15+
InChIKeyXQAMHEKNRAEQIS-NLKSIUOISA-N
XLogP5.40
TPSA118.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.83
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3,6-bis[(E)-3-(dimethylamino)-3-oxoprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 14882540
methyl 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxybenzoate
CID 14882547
4-[[2,3-bis(3-oxo-3-pyrrolidin-1-ylpropyl)indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide
CID 70374519
3-methoxy-4-[(1-methylindol-3-yl)methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 91803930
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxylic acid
CID 15104475
3-methoxy-4-[[1-methyl-5-[(Z)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 19870554
3-methoxy-4-[[1-methyl-5-[(E)-2-methyl-3-oxo-3-(propylamino)prop-1-enyl]indol-3-yl]methyl]-N-(2-methylphenyl)sulfonylbenzamide
CID 14882630
methyl 1-[(2-chlorophenyl)methyl]-3-[(E)-3-oxobut-1-enyl]indole-6-carboxylate
CID 22627441
potassium cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate
CID 11181062
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
sodium;cyclopentyl N-[3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindol-5-yl]carbamate;hydride
CID 173138650

Frequently Asked Questions

What is the IUPAC name of 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The IUPAC name of 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) is 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cn1cc(/C=C/C(=O)N2CCCC2)c2ccc(/C=C/C(=O)N3CCCC3)cc21.
What is the InChIKey of 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
The InChIKey is XQAMHEKNRAEQIS-NLKSIUOISA-N. The full InChI is InChI=1S/C38H40N4O6S/c1-27-9-3-4-10-35(27)49(46,47)39-38(45)29-13-14-31(34(24-29)48-2)26-42-25-30(15-18-37(44)41-21-7-8-22-41)32-16-11-28(23-33(32)42)12-17-36(43)40-19-5-6-20-40/h3-4,9-18,23-25H,5-8,19-22,26H2,1-2H3,(H,39,45)/b17-12+,18-15+.
What are the key properties of 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide?
4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide has a molecular weight of 680.83 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,6-bis[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]indol-1-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide is sourced from PubChem (CID 14882549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).