N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide

C34H39N3O4S — CID 147875066

IUPACN-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide
SMILESCC(=O)NCCC1C[C@H]1CC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C)c1
InChIInChI=1S/C34H39N3O4S/c1-21-7-6-8-24(17-21)32-29-20-27(37-42(40,41)28-12-9-26(10-13-28)34(3,4)5)11-14-30(29)36-33(32)31(39)19-25-18-23(25)15-16-35-22(2)38/h6-14,17,20,23,25,36-37H,15-16,18-19H2,1-5H3,(H,35,38)/t23?,25-/m0/s1
InChIKeyHZJCCWRXVBFNRG-YNMFNDETSA-N
MW585.77 g/mol
LogP6.98
Rot. Bonds10

About N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide

N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide (PubChem CID 147875066) has the molecular formula C34H39N3O4S and a molecular weight of 585.77 g/mol. Its IUPAC name is N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide
PubChem CID147875066
Molecular FormulaC34H39N3O4S
Molecular Weight585.77 g/mol
Exact Mass585.27
IUPAC NameN-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide
SMILESCC(=O)NCCC1C[C@H]1CC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C)c1
InChIInChI=1S/C34H39N3O4S/c1-21-7-6-8-24(17-21)32-29-20-27(37-42(40,41)28-12-9-26(10-13-28)34(3,4)5)11-14-30(29)36-33(32)31(39)19-25-18-23(25)15-16-35-22(2)38/h6-14,17,20,23,25,36-37H,15-16,18-19H2,1-5H3,(H,35,38)/t23?,25-/m0/s1
InChIKeyHZJCCWRXVBFNRG-YNMFNDETSA-N
XLogP6.98
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indole-2-carboxylate
CID 69244729
[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl] N-(2-hydroxyethyl)carbamate
CID 68851620
[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-1H-indol-2-yl] N-(2-acetamidoethyl)carbamate
CID 68850757
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 11649157
4-tert-butyl-N-[2-[3-(cyclopropylmethyl)but-3-enoyl]-3-phenyl-1H-indol-5-yl]benzenesulfonamide
CID 143202698
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-chlorophenyl)-1H-indole-2-carboxylic acid
CID 68851208
5-[(4-tert-butylphenyl)sulfonylamino]-N-cycloheptyl-3-phenyl-1H-indole-2-carboxamide
CID 58622331
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)-1H-indole-2-carboxamide
CID 11628429
5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-fluorophenyl)-N-(oxan-4-yl)-1H-indole-2-carboxamide
CID 11649677
5-[(4-tert-butylphenyl)sulfonylamino]-3-phenyl-N-(2-piperidin-1-ylethyl)-1H-indole-2-carboxamide
CID 58622320
5-[(4-tert-butylphenyl)sulfonylamino]-N-[3-(dimethylamino)propyl]-3-phenyl-1H-indole-2-carboxamide
CID 58622313
5-[(4-tert-butylphenyl)sulfonylamino]-3-(2,6-difluorophenyl)-1H-indole-2-carboxylic acid
CID 69245998

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide?
The IUPAC name of N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide (CID 147875066) is N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide?
The canonical SMILES for N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide is CC(=O)NCCC1C[C@H]1CC(=O)c1[nH]c2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc2c1-c1cccc(C)c1.
What is the InChIKey of N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide?
The InChIKey is HZJCCWRXVBFNRG-YNMFNDETSA-N. The full InChI is InChI=1S/C34H39N3O4S/c1-21-7-6-8-24(17-21)32-29-20-27(37-42(40,41)28-12-9-26(10-13-28)34(3,4)5)11-14-30(29)36-33(32)31(39)19-25-18-23(25)15-16-35-22(2)38/h6-14,17,20,23,25,36-37H,15-16,18-19H2,1-5H3,(H,35,38)/t23?,25-/m0/s1.
What are the key properties of N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide?
N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide has a molecular weight of 585.77 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-[2-[5-[(4-tert-butylphenyl)sulfonylamino]-3-(3-methylphenyl)-1H-indol-2-yl]-2-oxoethyl]cyclopropyl]ethyl]acetamide is sourced from PubChem (CID 147875066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).