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

C29H32N2O3S — CID 130432668

IUPACN-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C)n3C(C)C)cc1
InChIInChI=1S/C29H32N2O3S/c1-5-35(33,34)27-13-10-22(11-14-27)19-30-29(32)24-12-15-28-25(16-24)18-26(31(28)20(2)3)17-23-9-7-6-8-21(23)4/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32)
InChIKeyRJTXLIBXUQVLKA-UHFFFAOYSA-N
MW488.65 g/mol
LogP5.85
Rot. Bonds8

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

N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 130432668) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID130432668
Molecular FormulaC29H32N2O3S
Molecular Weight488.65 g/mol
Exact Mass488.21
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C)n3C(C)C)cc1
InChIInChI=1S/C29H32N2O3S/c1-5-35(33,34)27-13-10-22(11-14-27)19-30-29(32)24-12-15-28-25(16-24)18-26(31(28)20(2)3)17-23-9-7-6-8-21(23)4/h6-16,18,20H,5,17,19H2,1-4H3,(H,30,32)
InChIKeyRJTXLIBXUQVLKA-UHFFFAOYSA-N
XLogP5.85
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.65
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 130432668) is N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2C)n3C(C)C)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is RJTXLIBXUQVLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-5-35(33,34)27-13-10-22(11-14-27)19-30-29(32)24-12-15-28-25(16-24)18-26(31(28)20(2)3)17-23-9-7-6-8-21(23)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-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 488.65 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-2-[(2-methylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 130432668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).