(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide

C27H33N3O4S — CID 92688081

IUPAC(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESC[C@@H]1Cc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCc4ccccc4)C3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C27H33N3O4S/c1-19-16-23-17-24(11-12-25(23)30(19)27(32)21-9-10-21)35(33,34)29-15-5-8-22(18-29)26(31)28-14-13-20-6-3-2-4-7-20/h2-4,6-7,11-12,17,19,21-22H,5,8-10,13-16,18H2,1H3,(H,28,31)/t19-,22-/m1/s1
InChIKeyLLMJMUZBIKPVBE-DENIHFKCSA-N
MW495.65 g/mol
LogP3.13
Rot. Bonds7

About (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide

(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 92688081) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID92688081
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC Name(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESC[C@@H]1Cc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCc4ccccc4)C3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C27H33N3O4S/c1-19-16-23-17-24(11-12-25(23)30(19)27(32)21-9-10-21)35(33,34)29-15-5-8-22(18-29)26(31)28-14-13-20-6-3-2-4-7-20/h2-4,6-7,11-12,17,19,21-22H,5,8-10,13-16,18H2,1H3,(H,28,31)/t19-,22-/m1/s1
InChIKeyLLMJMUZBIKPVBE-DENIHFKCSA-N
XLogP3.13
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688098
(3S)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 100892879
(3R)-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-3-carboxamide
CID 92688096
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(1S)-1-phenylethyl]piperidine-3-carboxamide
CID 92688078
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 99761008
(3R)-N-cyclohexyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688064
cyclopropyl-[5-[3-(3,5-dimethylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 20902166
cyclopropyl-[(2R)-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 124770097
cyclopropyl-[(2R)-2-methyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 99731198
(3S)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,3-dimethylphenyl)piperidine-3-carboxamide
CID 99731284
[1-(benzenesulfonyl)piperidin-3-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133159675
4-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-1-(2-phenylethyl)piperazine-2,6-dione
CID 20901709

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide (CID 92688081) is (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide is C[C@@H]1Cc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCc4ccccc4)C3)ccc2N1C(=O)C1CC1.
What is the InChIKey of (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is LLMJMUZBIKPVBE-DENIHFKCSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-19-16-23-17-24(11-12-25(23)30(19)27(32)21-9-10-21)35(33,34)29-15-5-8-22(18-29)26(31)28-14-13-20-6-3-2-4-7-20/h2-4,6-7,11-12,17,19,21-22H,5,8-10,13-16,18H2,1H3,(H,28,31)/t19-,22-/m1/s1.
What are the key properties of (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide?
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92688081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).