3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide

C31H35N3O5S — CID 10437821

IUPAC3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)N(C)CC(C)C)cc12
InChIInChI=1S/C31H35N3O5S/c1-20(2)18-34(5)31(36)24-13-14-27-26(16-24)25(19-33(27)4)15-22-11-12-23(17-28(22)39-6)30(35)32-40(37,38)29-10-8-7-9-21(29)3/h7-14,16-17,19-20H,15,18H2,1-6H3,(H,32,35)
InChIKeyFLLHILMBQDTZST-UHFFFAOYSA-N
MW561.70 g/mol
LogP4.93
Rot. Bonds9

About 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide

3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide (PubChem CID 10437821) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide.

Molecular Properties

Compound Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide
PubChem CID10437821
Molecular FormulaC31H35N3O5S
Molecular Weight561.70 g/mol
Exact Mass561.23
IUPAC Name3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide
SMILESCOc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)N(C)CC(C)C)cc12
InChIInChI=1S/C31H35N3O5S/c1-20(2)18-34(5)31(36)24-13-14-27-26(16-24)25(19-33(27)4)15-22-11-12-23(17-28(22)39-6)30(35)32-40(37,38)29-10-8-7-9-21(29)3/h7-14,16-17,19-20H,15,18H2,1-6H3,(H,32,35)
InChIKeyFLLHILMBQDTZST-UHFFFAOYSA-N
XLogP4.93
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.70
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide?
The IUPAC name of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide (CID 10437821) is 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide.
What is the SMILES notation for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide?
The canonical SMILES for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide is COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(C(=O)N(C)CC(C)C)cc12.
What is the InChIKey of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide?
The InChIKey is FLLHILMBQDTZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-20(2)18-34(5)31(36)24-13-14-27-26(16-24)25(19-33(27)4)15-22-11-12-23(17-28(22)39-6)30(35)32-40(37,38)29-10-8-7-9-21(29)3/h7-14,16-17,19-20H,15,18H2,1-6H3,(H,32,35).
What are the key properties of 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide?
3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 4.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-N,1-dimethyl-N-(2-methylpropyl)indole-5-carboxamide is sourced from PubChem (CID 10437821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).