N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

C29H32N2O4S — CID 130432665

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC)n3C(C)C)cc1
InChIInChI=1S/C29H32N2O4S/c1-5-36(33,34)26-13-10-21(11-14-26)19-30-29(32)23-12-15-27-24(16-23)18-25(31(27)20(2)3)17-22-8-6-7-9-28(22)35-4/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32)
InChIKeyWYTPFYCHQCBPMT-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.55
Rot. Bonds9

About N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 130432665) has the molecular formula C29H32N2O4S and a molecular weight of 504.65 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID130432665
Molecular FormulaC29H32N2O4S
Molecular Weight504.65 g/mol
Exact Mass504.21
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC)n3C(C)C)cc1
InChIInChI=1S/C29H32N2O4S/c1-5-36(33,34)26-13-10-21(11-14-26)19-30-29(32)23-12-15-27-24(16-23)18-25(31(27)20(2)3)17-22-8-6-7-9-28(22)35-4/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32)
InChIKeyWYTPFYCHQCBPMT-UHFFFAOYSA-N
XLogP5.55
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 130432665) is N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2OC)n3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is WYTPFYCHQCBPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4S/c1-5-36(33,34)26-13-10-21(11-14-26)19-30-29(32)23-12-15-27-24(16-23)18-25(31(27)20(2)3)17-22-8-6-7-9-28(22)35-4/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 504.65 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 130432665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).