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

C32H33N3O3S — CID 156571495

IUPACN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)CCN3c2cc(C3CC3)cc(C3CC3)c2)cc1
InChIInChI=1S/C32H33N3O3S/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/h7-12,17-22,30H,2-6,13-14,16H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeyZUTZJPVVTIEICG-PMERELPUSA-N
MW539.70 g/mol
LogP6.31
Rot. Bonds9

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

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide (PubChem CID 156571495) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide
PubChem CID156571495
Molecular FormulaC32H33N3O3S
Molecular Weight539.70 g/mol
Exact Mass539.22
IUPAC NameN-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)CCN3c2cc(C3CC3)cc(C3CC3)c2)cc1
InChIInChI=1S/C32H33N3O3S/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/h7-12,17-22,30H,2-6,13-14,16H2,1H3,(H,34,36)/t30-/m0/s1
InChIKeyZUTZJPVVTIEICG-PMERELPUSA-N
XLogP6.31
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.70
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide (CID 156571495) is N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc3c(c2)CCN3c2cc(C3CC3)cc(C3CC3)c2)cc1.
What is the InChIKey of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is ZUTZJPVVTIEICG-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N3O3S/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/h7-12,17-22,30H,2-6,13-14,16H2,1H3,(H,34,36)/t30-/m0/s1.
What are the key properties of N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide?
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 156571495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).