N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide

C32H31N3O3S — CID 175161810

IUPACN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc3c(ccn3-c3cc(C4CC4)cc(C4CC4)c3)c2)cc1
InChIInChI=1S/C32H31N3O3S/c1-2-39(37,38)29-10-7-23(8-11-29)30(13-15-33)34-32(36)25-9-12-31-24(17-25)14-16-35(31)28-19-26(21-3-4-21)18-27(20-28)22-5-6-22/h7-12,14,16-22,30H,2-6,13H2,1H3,(H,34,36)
InChIKeyPMIFSHWSCVIVHA-UHFFFAOYSA-N
MW537.69 g/mol
LogP6.56
Rot. Bonds9

About N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide

N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide (PubChem CID 175161810) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide
PubChem CID175161810
Molecular FormulaC32H31N3O3S
Molecular Weight537.69 g/mol
Exact Mass537.21
IUPAC NameN-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc3c(ccn3-c3cc(C4CC4)cc(C4CC4)c3)c2)cc1
InChIInChI=1S/C32H31N3O3S/c1-2-39(37,38)29-10-7-23(8-11-29)30(13-15-33)34-32(36)25-9-12-31-24(17-25)14-16-35(31)28-19-26(21-3-4-21)18-27(20-28)22-5-6-22/h7-12,14,16-22,30H,2-6,13H2,1H3,(H,34,36)
InChIKeyPMIFSHWSCVIVHA-UHFFFAOYSA-N
XLogP6.56
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide?
The IUPAC name of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide (CID 175161810) is N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide.
What is the SMILES notation for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide?
The canonical SMILES for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide is CCS(=O)(=O)c1ccc(C(CC#N)NC(=O)c2ccc3c(ccn3-c3cc(C4CC4)cc(C4CC4)c3)c2)cc1.
What is the InChIKey of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide?
The InChIKey is PMIFSHWSCVIVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-2-39(37,38)29-10-7-23(8-11-29)30(13-15-33)34-32(36)25-9-12-31-24(17-25)14-16-35(31)28-19-26(21-3-4-21)18-27(20-28)22-5-6-22/h7-12,14,16-22,30H,2-6,13H2,1H3,(H,34,36).
What are the key properties of N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide?
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide has a molecular weight of 537.69 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide is sourced from PubChem (CID 175161810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).