2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C29H38N4O4S — CID 171647908

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cccc2c1CCN2CC1CCC1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H38N4O4S/c34-17-18-38(36,37)31-22-7-8-24(27(19-22)32-15-12-29(10-11-29)13-16-32)28(35)30-25-5-2-6-26-23(25)9-14-33(26)20-21-3-1-4-21/h2,5-8,19,21,31,34H,1,3-4,9-18,20H2,(H,30,35)
InChIKeyJXMZJKKGTFQSCU-UHFFFAOYSA-N
MW538.71 g/mol
LogP4.22
Rot. Bonds9

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 171647908) has the molecular formula C29H38N4O4S and a molecular weight of 538.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID171647908
Molecular FormulaC29H38N4O4S
Molecular Weight538.71 g/mol
Exact Mass538.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cccc2c1CCN2CC1CCC1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C29H38N4O4S/c34-17-18-38(36,37)31-22-7-8-24(27(19-22)32-15-12-29(10-11-29)13-16-32)28(35)30-25-5-2-6-26-23(25)9-14-33(26)20-21-3-1-4-21/h2,5-8,19,21,31,34H,1,3-4,9-18,20H2,(H,30,35)
InChIKeyJXMZJKKGTFQSCU-UHFFFAOYSA-N
XLogP4.22
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.71
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(6aR)-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzoxazin-4-yl]-2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzamide
CID 177197204
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(azepan-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791568
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-cyano-3-(4,4-difluoropiperidin-1-yl)phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 171835920
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4-fluoropiperidin-1-yl)-2-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791810
2-(6-azaspiro[2.5]octan-6-yl)-N-[2-fluoro-3-[(2R)-2-methylmorpholin-4-yl]phenyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 155780892
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-3,4-dihydro-1H-pyrazino[1,2-a]indol-9-yl)benzamide
CID 171647919
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-[1-(2-methylmorpholin-4-yl)-2-oxo-3-pyridinyl]benzamide
CID 170791208
2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)-N-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-6-yl)benzamide
CID 170791336
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-6-oxo-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791859
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluorocyclohexyl)-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4-(2-hydroxyethylsulfonylamino)benzamide
CID 170791590
6-[[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)benzoyl]amino]-8-(4,4-difluoropiperidin-1-yl)quinoline-3-carboxylic acid
CID 170331358
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-3-(4,4-difluoropiperidin-1-yl)-4-(methylamino)benzamide
CID 170178781

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 171647908) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cccc2c1CCN2CC1CCC1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is JXMZJKKGTFQSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4S/c34-17-18-38(36,37)31-22-7-8-24(27(19-22)32-15-12-29(10-11-29)13-16-32)28(35)30-25-5-2-6-26-23(25)9-14-33(26)20-21-3-1-4-21/h2,5-8,19,21,31,34H,1,3-4,9-18,20H2,(H,30,35).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 538.71 g/mol, XLogP of 4.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(cyclobutylmethyl)-2,3-dihydroindol-4-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 171647908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).