N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

C29H33N3O4S — CID 122545394

IUPACN-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(C)ccnc4OC)ccc32)cc1
InChIInChI=1S/C29H33N3O4S/c1-4-37(34,35)23-10-7-21(8-11-23)18-31-28(33)32-19-29(14-5-6-15-29)24-17-22(9-12-25(24)32)26-20(2)13-16-30-27(26)36-3/h7-13,16-17H,4-6,14-15,18-19H2,1-3H3,(H,31,33)
InChIKeyFLJQTBOSQJDIAA-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.40
Rot. Bonds6

About N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (PubChem CID 122545394) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
PubChem CID122545394
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(C)ccnc4OC)ccc32)cc1
InChIInChI=1S/C29H33N3O4S/c1-4-37(34,35)23-10-7-21(8-11-23)18-31-28(33)32-19-29(14-5-6-15-29)24-17-22(9-12-25(24)32)26-20(2)13-16-30-27(26)36-3/h7-13,16-17H,4-6,14-15,18-19H2,1-3H3,(H,31,33)
InChIKeyFLJQTBOSQJDIAA-UHFFFAOYSA-N
XLogP5.40
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-Methoxy-3-pyridyl)-4-(4-methylsulfonylphenyl)aniline
CID 72711831
5-methoxy-N-[4-(pyridin-4-ylsulfonylmethyl)phenyl]-6-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 23218149
N-[3-methoxy-4-(pyridin-4-ylsulfanylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 69966820
5-methoxy-N-[4-(pyridin-4-ylsulfonylmethyl)phenyl]-4-(trifluoromethyl)-2,3-dihydroindole-1-carboxamide
CID 69981912
N-[3-methoxy-4-(pyridin-4-ylsulfonylmethyl)-2-(trifluoromethyl)phenyl]-2,3-dihydroindole-1-carboxamide
CID 70011670
5-[4-methoxy-2-(trifluoromethyl)phenyl]-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 90647140
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 122545393
5-[4-methoxy-6-(trifluoromethyl)pyrimidin-5-yl]-N-[(4-methylsulfinylphenyl)methyl]spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide
CID 134549215
N-[(4-ethylsulfonylphenyl)methyl]-3-[2-methoxy-5-(trifluoromethyl)pyridin-3-yl]-4-phenylpyrrolidine-1-carboxamide
CID 135136536
N-[(4-ethylsulfonylphenyl)methyl]-5-(6-methoxy-4-methyl-3-pyridinyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90645725
5-(6-methoxy-4-methyl-3-pyridinyl)-3,3-dimethyl-N-[(4-methylsulfonylphenyl)methyl]-2H-pyrrolo[3,2-b]pyridine-1-carboxamide
CID 90645825
5-(6-methoxy-4-methyl-3-pyridinyl)-N-[(4-methylsulfonylphenyl)methyl]spiro[2H-pyrrolo[3,2-b]pyridine-3,1'-cyclopentane]-1-carboxamide
CID 90646548

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide (CID 122545394) is N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)N2CC3(CCCC3)c3cc(-c4c(C)ccnc4OC)ccc32)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
The InChIKey is FLJQTBOSQJDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-4-37(34,35)23-10-7-21(8-11-23)18-31-28(33)32-19-29(14-5-6-15-29)24-17-22(9-12-25(24)32)26-20(2)13-16-30-27(26)36-3/h7-13,16-17H,4-6,14-15,18-19H2,1-3H3,(H,31,33).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-5-(2-methoxy-4-methyl-3-pyridinyl)spiro[2H-indole-3,1'-cyclopentane]-1-carboxamide is sourced from PubChem (CID 122545394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).