1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide

C29H37N3O5S — CID 92906308

IUPAC1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C29H37N3O5S/c1-3-37-25-9-7-21(8-10-25)19-30-28(33)22-13-15-31(16-14-22)38(35,36)26-11-12-27-24(18-26)17-20(2)32(27)29(34)23-5-4-6-23/h7-12,18,20,22-23H,3-6,13-17,19H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyMXIOVYNDZKILPW-HXUWFJFHSA-N
MW539.70 g/mol
LogP3.88
Rot. Bonds8

About 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide

1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide (PubChem CID 92906308) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
PubChem CID92906308
Molecular FormulaC29H37N3O5S
Molecular Weight539.70 g/mol
Exact Mass539.25
IUPAC Name1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
SMILESCCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C29H37N3O5S/c1-3-37-25-9-7-21(8-10-25)19-30-28(33)22-13-15-31(16-14-22)38(35,36)26-11-12-27-24(18-26)17-20(2)32(27)29(34)23-5-4-6-23/h7-12,18,20,22-23H,3-6,13-17,19H2,1-2H3,(H,30,33)/t20-/m1/s1
InChIKeyMXIOVYNDZKILPW-HXUWFJFHSA-N
XLogP3.88
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20911735
1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2,5-diethoxyphenyl)piperidine-4-carboxamide
CID 98276410
(3R)-N-benzyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688098
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20901921
[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 31462088
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20902125
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
1-(cyclobutanecarbonyl)-N-(2,5-diethoxyphenyl)-2-methyl-2,3-dihydroindole-5-sulfonamide
CID 20911711
1-acetyl-N-(4-ethoxyphenyl)-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956431
N-[(4-ethoxyphenyl)methyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3445741
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(4-ethoxy-3-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163367
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-[1-(3-chloro-4-ethoxyphenyl)sulfonylpiperidin-4-yl]methanone
CID 133163493

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide (CID 92906308) is 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide is CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)C[C@@H](C)N4C(=O)C3CCC3)CC2)cc1.
What is the InChIKey of 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide?
The InChIKey is MXIOVYNDZKILPW-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-3-37-25-9-7-21(8-10-25)19-30-28(33)22-13-15-31(16-14-22)38(35,36)26-11-12-27-24(18-26)17-20(2)32(27)29(34)23-5-4-6-23/h7-12,18,20,22-23H,3-6,13-17,19H2,1-2H3,(H,30,33)/t20-/m1/s1.
What are the key properties of 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide?
1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 92906308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).