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

C30H34N2O3S — CID 130432732

IUPAC2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCc1ccccc1Cc1cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1C(C)C
InChIInChI=1S/C30H34N2O3S/c1-5-23-9-7-8-10-24(23)18-27-19-26-17-25(13-16-29(26)32(27)21(3)4)30(33)31-20-22-11-14-28(15-12-22)36(34,35)6-2/h7-17,19,21H,5-6,18,20H2,1-4H3,(H,31,33)
InChIKeyRGFFMHCXIJHLSM-UHFFFAOYSA-N
MW502.68 g/mol
LogP6.10
Rot. Bonds9

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

2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 130432732) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID130432732
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCc1ccccc1Cc1cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1C(C)C
InChIInChI=1S/C30H34N2O3S/c1-5-23-9-7-8-10-24(23)18-27-19-26-17-25(13-16-29(26)32(27)21(3)4)30(33)31-20-22-11-14-28(15-12-22)36(34,35)6-2/h7-17,19,21H,5-6,18,20H2,1-4H3,(H,31,33)
InChIKeyRGFFMHCXIJHLSM-UHFFFAOYSA-N
XLogP6.10
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 130432732) is 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCc1ccccc1Cc1cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc2n1C(C)C.
What is the InChIKey of 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is RGFFMHCXIJHLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-5-23-9-7-8-10-24(23)18-27-19-26-17-25(13-16-29(26)32(27)21(3)4)30(33)31-20-22-11-14-28(15-12-22)36(34,35)6-2/h7-17,19,21H,5-6,18,20H2,1-4H3,(H,31,33).
What are the key properties of 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 502.68 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 130432732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).