1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide

C28H35N3O7S — CID 46276217

IUPAC1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
SMILESCOc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C28H35N3O7S/c1-17-13-20-14-22(7-8-23(20)31(17)28(33)19-5-6-19)39(34,35)30-11-9-18(10-12-30)27(32)29-21-15-24(36-2)26(38-4)25(16-21)37-3/h7-8,14-19H,5-6,9-13H2,1-4H3,(H,29,32)
InChIKeyBQGFCDKNERNPDB-UHFFFAOYSA-N
MW557.67 g/mol
LogP3.44
Rot. Bonds8

About 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide

1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide (PubChem CID 46276217) has the molecular formula C28H35N3O7S and a molecular weight of 557.67 g/mol. Its IUPAC name is 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
PubChem CID46276217
Molecular FormulaC28H35N3O7S
Molecular Weight557.67 g/mol
Exact Mass557.22
IUPAC Name1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
SMILESCOc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc(OC)c1OC
InChIInChI=1S/C28H35N3O7S/c1-17-13-20-14-22(7-8-23(20)31(17)28(33)19-5-6-19)39(34,35)30-11-9-18(10-12-30)27(32)29-21-15-24(36-2)26(38-4)25(16-21)37-3/h7-8,14-19H,5-6,9-13H2,1-4H3,(H,29,32)
InChIKeyBQGFCDKNERNPDB-UHFFFAOYSA-N
XLogP3.44
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.67
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 20902090
1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide
CID 98276410
[(2R)-5-bromo-2-methyl-2,3-dihydroindol-1-yl]-[1-(3-chloro-4-methoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 100799926
ethyl 4-[[1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]piperidine-4-carbonyl]amino]benzoate
CID 20910598
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20902125
[(2R)-5-(4-cyclohexylpiperazin-1-yl)sulfonyl-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 93178240
cyclopropyl-[(2R)-2-methyl-5-[(3R)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 99731198
cyclopropyl-[(2R)-2-methyl-5-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 124770097
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-3-carboxamide
CID 99761008
N-(4-acetamidophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2941914
1-[[1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20911735
1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 92906308

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide (CID 46276217) is 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide is COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CC(C)N4C(=O)C3CC3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
The InChIKey is BQGFCDKNERNPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O7S/c1-17-13-20-14-22(7-8-23(20)31(17)28(33)19-5-6-19)39(34,35)30-11-9-18(10-12-30)27(32)29-21-15-24(36-2)26(38-4)25(16-21)37-3/h7-8,14-19H,5-6,9-13H2,1-4H3,(H,29,32).
What are the key properties of 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide?
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide has a molecular weight of 557.67 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 46276217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).