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

C29H37N3O6S — CID 98276410

IUPAC1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)c1
InChIInChI=1S/C29H37N3O6S/c1-4-37-23-8-11-27(38-5-2)25(18-23)30-28(33)20-12-14-31(15-13-20)39(35,36)24-9-10-26-22(17-24)16-19(3)32(26)29(34)21-6-7-21/h8-11,17-21H,4-7,12-16H2,1-3H3,(H,30,33)/t19-/m0/s1
InChIKeyKFVIBZZUBSTHFM-IBGZPJMESA-N
MW555.70 g/mol
LogP4.21
Rot. Bonds9

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

1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide (PubChem CID 98276410) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide
PubChem CID98276410
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC Name1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide
SMILESCCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)c1
InChIInChI=1S/C29H37N3O6S/c1-4-37-23-8-11-27(38-5-2)25(18-23)30-28(33)20-12-14-31(15-13-20)39(35,36)24-9-10-26-22(17-24)16-19(3)32(26)29(34)21-6-7-21/h8-11,17-21H,4-7,12-16H2,1-3H3,(H,30,33)/t19-/m0/s1
InChIKeyKFVIBZZUBSTHFM-IBGZPJMESA-N
XLogP4.21
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 92906308
1-(cyclobutanecarbonyl)-N-(2,5-diethoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20911711
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163493
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163367
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 46276217
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 20902090
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
1-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 98276349
(3R)-1-[[(2R)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-ethoxyphenyl)piperidine-3-carboxamide
CID 99731247
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
1-acetyl-N-(4-ethoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956431

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide (CID 98276410) is 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide is CCOc1ccc(OCC)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(=O)C3CC3)CC2)c1.
What is the InChIKey of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide?
The InChIKey is KFVIBZZUBSTHFM-IBGZPJMESA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-4-37-23-8-11-27(38-5-2)25(18-23)30-28(33)20-12-14-31(15-13-20)39(35,36)24-9-10-26-22(17-24)16-19(3)32(26)29(34)21-6-7-21/h8-11,17-21H,4-7,12-16H2,1-3H3,(H,30,33)/t19-/m0/s1.
What are the key properties of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide?
1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide has a molecular weight of 555.70 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 98276410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).