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

C28H29ClN2O3S — CID 166631669

IUPAC2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2Cl)n3C(C)C)cc1
InChIInChI=1S/C28H29ClN2O3S/c1-4-35(33,34)25-12-9-20(10-13-25)18-30-28(32)22-11-14-27-23(15-22)17-24(31(27)19(2)3)16-21-7-5-6-8-26(21)29/h5-15,17,19H,4,16,18H2,1-3H3,(H,30,32)
InChIKeyKHGBTARECAIYNG-UHFFFAOYSA-N
MW509.07 g/mol
LogP6.19
Rot. Bonds8

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

2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (PubChem CID 166631669) has the molecular formula C28H29ClN2O3S and a molecular weight of 509.07 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
PubChem CID166631669
Molecular FormulaC28H29ClN2O3S
Molecular Weight509.07 g/mol
Exact Mass508.16
IUPAC Name2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2Cl)n3C(C)C)cc1
InChIInChI=1S/C28H29ClN2O3S/c1-4-35(33,34)25-12-9-20(10-13-25)18-30-28(32)22-11-14-27-23(15-22)17-24(31(27)19(2)3)16-21-7-5-6-8-26(21)29/h5-15,17,19H,4,16,18H2,1-3H3,(H,30,32)
InChIKeyKHGBTARECAIYNG-UHFFFAOYSA-N
XLogP6.19
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.07
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide (CID 166631669) is 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)cc(Cc2ccccc2Cl)n3C(C)C)cc1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
The InChIKey is KHGBTARECAIYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O3S/c1-4-35(33,34)25-12-9-20(10-13-25)18-30-28(32)22-11-14-27-23(15-22)17-24(31(27)19(2)3)16-21-7-5-6-8-26(21)29/h5-15,17,19H,4,16,18H2,1-3H3,(H,30,32).
What are the key properties of 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide?
2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide has a molecular weight of 509.07 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide is sourced from PubChem (CID 166631669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).