(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide

C26H33N3O4S — CID 100892879

IUPAC(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)NCCc4ccc(C)cc4)C3)cc2C[C@H]1C
InChIInChI=1S/C26H33N3O4S/c1-18-6-8-21(9-7-18)12-13-27-26(31)22-5-4-14-28(17-22)34(32,33)24-10-11-25-23(16-24)15-19(2)29(25)20(3)30/h6-11,16,19,22H,4-5,12-15,17H2,1-3H3,(H,27,31)/t19-,22+/m1/s1
InChIKeyFOMGSTXPSCAHOY-KNQAVFIVSA-N
MW483.63 g/mol
LogP3.05
Rot. Bonds6

About (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide

(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide (PubChem CID 100892879) has the molecular formula C26H33N3O4S and a molecular weight of 483.63 g/mol. Its IUPAC name is (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
PubChem CID100892879
Molecular FormulaC26H33N3O4S
Molecular Weight483.63 g/mol
Exact Mass483.22
IUPAC Name(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
SMILESCC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)NCCc4ccc(C)cc4)C3)cc2C[C@H]1C
InChIInChI=1S/C26H33N3O4S/c1-18-6-8-21(9-7-18)12-13-27-26(31)22-5-4-14-28(17-22)34(32,33)24-10-11-25-23(16-24)15-19(2)29(25)20(3)30/h6-11,16,19,22H,4-5,12-15,17H2,1-3H3,(H,27,31)/t19-,22+/m1/s1
InChIKeyFOMGSTXPSCAHOY-KNQAVFIVSA-N
XLogP3.05
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92688081
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
(3S)-1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(1R,2R)-2-methylcyclohexyl]piperidine-3-carboxamide
CID 124770008
(3R)-1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(4-chlorophenyl)piperidine-3-carboxamide
CID 92687756
1-[(2R)-2-methyl-5-[(3S)-3-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 98470015
(3R)-N-benzyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688098
(3R)-1-(1-ethylindol-5-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 92751286
1-[5-[3-(azepan-1-yl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 86900571
1-[5-(3-aminopiperidin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone;hydrochloride
CID 119959828
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 20901905
(3R)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 99731247
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20901921

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide (CID 100892879) is (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide is CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)NCCc4ccc(C)cc4)C3)cc2C[C@H]1C.
What is the InChIKey of (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
The InChIKey is FOMGSTXPSCAHOY-KNQAVFIVSA-N. The full InChI is InChI=1S/C26H33N3O4S/c1-18-6-8-21(9-7-18)12-13-27-26(31)22-5-4-14-28(17-22)34(32,33)24-10-11-25-23(16-24)15-19(2)29(25)20(3)30/h6-11,16,19,22H,4-5,12-15,17H2,1-3H3,(H,27,31)/t19-,22+/m1/s1.
What are the key properties of (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide?
(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 100892879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).