N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide

C39H43N3O5S — CID 10258882

IUPACN-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide
SMILESCCC(CC)CNC(=O)c1ccc2c(CCc3ccccc3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C39H43N3O5S/c1-5-28(6-2)24-40-38(43)30-20-21-34-32(17-16-29-13-8-7-9-14-29)25-42(35(34)22-30)26-33-19-18-31(23-36(33)47-4)39(44)41-48(45,46)37-15-11-10-12-27(37)3/h7-15,18-23,25,28H,5-6,16-17,24,26H2,1-4H3,(H,40,43)(H,41,44)
InChIKeySNHDYZZJVJSZHM-UHFFFAOYSA-N
MW665.86 g/mol
LogP7.08
Rot. Bonds14

About N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide

N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide (PubChem CID 10258882) has the molecular formula C39H43N3O5S and a molecular weight of 665.86 g/mol. Its IUPAC name is N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide.

Molecular Properties

Compound NameN-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide
PubChem CID10258882
Molecular FormulaC39H43N3O5S
Molecular Weight665.86 g/mol
Exact Mass665.29
IUPAC NameN-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide
SMILESCCC(CC)CNC(=O)c1ccc2c(CCc3ccccc3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1
InChIInChI=1S/C39H43N3O5S/c1-5-28(6-2)24-40-38(43)30-20-21-34-32(17-16-29-13-8-7-9-14-29)25-42(35(34)22-30)26-33-19-18-31(23-36(33)47-4)39(44)41-48(45,46)37-15-11-10-12-27(37)3/h7-15,18-23,25,28H,5-6,16-17,24,26H2,1-4H3,(H,40,43)(H,41,44)
InChIKeySNHDYZZJVJSZHM-UHFFFAOYSA-N
XLogP7.08
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide?
The IUPAC name of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide (CID 10258882) is N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide.
What is the SMILES notation for N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide?
The canonical SMILES for N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide is CCC(CC)CNC(=O)c1ccc2c(CCc3ccccc3)cn(Cc3ccc(C(=O)NS(=O)(=O)c4ccccc4C)cc3OC)c2c1.
What is the InChIKey of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide?
The InChIKey is SNHDYZZJVJSZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O5S/c1-5-28(6-2)24-40-38(43)30-20-21-34-32(17-16-29-13-8-7-9-14-29)25-42(35(34)22-30)26-33-19-18-31(23-36(33)47-4)39(44)41-48(45,46)37-15-11-10-12-27(37)3/h7-15,18-23,25,28H,5-6,16-17,24,26H2,1-4H3,(H,40,43)(H,41,44).
What are the key properties of N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide?
N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide has a molecular weight of 665.86 g/mol, XLogP of 7.08, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-1-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-3-(2-phenylethyl)indole-6-carboxamide is sourced from PubChem (CID 10258882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).