2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H31FN2O4 — CID 139578493

IUPAC2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC4CCCC4)cc3)c12
InChIInChI=1S/C29H31FN2O4/c30-25-10-9-24(27(33)31-20-15-29(16-20)13-19(14-29)28(34)35)26-23(25)11-12-32(26)17-18-5-7-22(8-6-18)36-21-3-1-2-4-21/h5-12,19-21H,1-4,13-17H2,(H,31,33)(H,34,35)
InChIKeyCXLHNYAMXFLWKT-UHFFFAOYSA-N
MW490.58 g/mol
LogP5.52
Rot. Bonds7

About 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578493) has the molecular formula C29H31FN2O4 and a molecular weight of 490.58 g/mol. Its IUPAC name is 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578493
Molecular FormulaC29H31FN2O4
Molecular Weight490.58 g/mol
Exact Mass490.23
IUPAC Name2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC4CCCC4)cc3)c12
InChIInChI=1S/C29H31FN2O4/c30-25-10-9-24(27(33)31-20-15-29(16-20)13-19(14-29)28(34)35)26-23(25)11-12-32(26)17-18-5-7-22(8-6-18)36-21-3-1-2-4-21/h5-12,19-21H,1-4,13-17H2,(H,31,33)(H,34,35)
InChIKeyCXLHNYAMXFLWKT-UHFFFAOYSA-N
XLogP5.52
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid with MolForge

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Related Compounds

2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578536
2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
N-cyclohexyl-4-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]indole-7-carboxamide
CID 146206489
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575
ethane;2-[[4-fluoro-1-[[4-[(2Z,4E,6E)-7-methyl-8-(methylamino)-8-oxoocta-2,4,6-trien-4-yl]phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566798
methyl 4-[[4-fluoro-1-[(4-phenylmethoxyphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylate
CID 146206500
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538
tris(4-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide);tris(5-fluoro-N-(6-methylspiro[3.3]heptan-2-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole-7-carboxamide)
CID 158382820
2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 160685609

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578493) is 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(OC4CCCC4)cc3)c12.
What is the InChIKey of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is CXLHNYAMXFLWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O4/c30-25-10-9-24(27(33)31-20-15-29(16-20)13-19(14-29)28(34)35)26-23(25)11-12-32(26)17-18-5-7-22(8-6-18)36-21-3-1-2-4-21/h5-12,19-21H,1-4,13-17H2,(H,31,33)(H,34,35).
What are the key properties of 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 490.58 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).