(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide

C31H38N2O3S — CID 66846126

IUPAC(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCC(C)(C)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H38N2O3S/c1-30(2,3)24-13-11-22(12-14-24)19-20-32-29(34)28-21-23-9-7-8-10-27(23)33(28)37(35,36)26-17-15-25(16-18-26)31(4,5)6/h7-18,28H,19-21H2,1-6H3,(H,32,34)/t28-/m0/s1
InChIKeyZNSITZUZGINHSP-NDEPHWFRSA-N
MW518.72 g/mol
LogP5.76
Rot. Bonds6

About (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide

(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide (PubChem CID 66846126) has the molecular formula C31H38N2O3S and a molecular weight of 518.72 g/mol. Its IUPAC name is (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
PubChem CID66846126
Molecular FormulaC31H38N2O3S
Molecular Weight518.72 g/mol
Exact Mass518.26
IUPAC Name(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide
SMILESCC(C)(C)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C31H38N2O3S/c1-30(2,3)24-13-11-22(12-14-24)19-20-32-29(34)28-21-23-9-7-8-10-27(23)33(28)37(35,36)26-17-15-25(16-18-26)31(4,5)6/h7-18,28H,19-21H2,1-6H3,(H,32,34)/t28-/m0/s1
InChIKeyZNSITZUZGINHSP-NDEPHWFRSA-N
XLogP5.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide (CID 66846126) is (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide is CC(C)(C)c1ccc(CCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is ZNSITZUZGINHSP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H38N2O3S/c1-30(2,3)24-13-11-22(12-14-24)19-20-32-29(34)28-21-23-9-7-8-10-27(23)33(28)37(35,36)26-17-15-25(16-18-26)31(4,5)6/h7-18,28H,19-21H2,1-6H3,(H,32,34)/t28-/m0/s1.
What are the key properties of (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide?
(2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 518.72 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(4-tert-butylphenyl)ethyl]-1-(4-tert-butylphenyl)sulfonyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 66846126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).