N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide

C34H41N3O5S — CID 10371435

IUPACN,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIInChI=1S/C34H41N3O5S/c1-6-8-18-37(19-9-7-2)34(39)27-16-17-30-29(21-27)28(23-36(30)4)20-25-14-15-26(22-31(25)42-5)33(38)35-43(40,41)32-13-11-10-12-24(32)3/h10-17,21-23H,6-9,18-20H2,1-5H3,(H,35,38)
InChIKeyRPZBBNREDNZDOJ-UHFFFAOYSA-N
MW603.79 g/mol
LogP6.25
Rot. Bonds13

About N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide

N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide (PubChem CID 10371435) has the molecular formula C34H41N3O5S and a molecular weight of 603.79 g/mol. Its IUPAC name is N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide.

Molecular Properties

Compound NameN,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide
PubChem CID10371435
Molecular FormulaC34H41N3O5S
Molecular Weight603.79 g/mol
Exact Mass603.28
IUPAC NameN,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide
SMILESCCCCN(CCCC)C(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C
InChIInChI=1S/C34H41N3O5S/c1-6-8-18-37(19-9-7-2)34(39)27-16-17-30-29(21-27)28(23-36(30)4)20-25-14-15-26(22-31(25)42-5)33(38)35-43(40,41)32-13-11-10-12-24(32)3/h10-17,21-23H,6-9,18-20H2,1-5H3,(H,35,38)
InChIKeyRPZBBNREDNZDOJ-UHFFFAOYSA-N
XLogP6.25
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.79
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
The IUPAC name of N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide (CID 10371435) is N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide.
What is the SMILES notation for N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
The canonical SMILES for N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide is CCCCN(CCCC)C(=O)c1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2C.
What is the InChIKey of N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
The InChIKey is RPZBBNREDNZDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O5S/c1-6-8-18-37(19-9-7-2)34(39)27-16-17-30-29(21-27)28(23-36(30)4)20-25-14-15-26(22-31(25)42-5)33(38)35-43(40,41)32-13-11-10-12-24(32)3/h10-17,21-23H,6-9,18-20H2,1-5H3,(H,35,38).
What are the key properties of N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide?
N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide has a molecular weight of 603.79 g/mol, XLogP of 6.25, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-[[2-methoxy-4-[(2-methylphenyl)sulfonylcarbamoyl]phenyl]methyl]-1-methylindole-5-carboxamide is sourced from PubChem (CID 10371435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).