2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C31H28F2N2O4 — CID 139578536

IUPAC2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCOc1cc(F)cc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1
InChIInChI=1S/C31H28F2N2O4/c1-39-24-11-20(10-22(32)12-24)19-4-2-18(3-5-19)17-35-9-8-25-27(33)7-6-26(28(25)35)29(36)34-23-15-31(16-23)13-21(14-31)30(37)38/h2-12,21,23H,13-17H2,1H3,(H,34,36)(H,37,38)
InChIKeyWCFUGAGKVAENPQ-UHFFFAOYSA-N
MW530.57 g/mol
LogP6.02
Rot. Bonds7

About 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578536) has the molecular formula C31H28F2N2O4 and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578536
Molecular FormulaC31H28F2N2O4
Molecular Weight530.57 g/mol
Exact Mass530.20
IUPAC Name2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESCOc1cc(F)cc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1
InChIInChI=1S/C31H28F2N2O4/c1-39-24-11-20(10-22(32)12-24)19-4-2-18(3-5-19)17-35-9-8-25-27(33)7-6-26(28(25)35)29(36)34-23-15-31(16-23)13-21(14-31)30(37)38/h2-12,21,23H,13-17H2,1H3,(H,34,36)(H,37,38)
InChIKeyWCFUGAGKVAENPQ-UHFFFAOYSA-N
XLogP6.02
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-fluoro-1-[[4-(3-fluoro-4-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578679
ethane;2-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 171566811
2-[[1-[(4-tert-butylphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578577
2-[[1-[(4-cyclopentyloxyphenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578493
2-[[4-fluoro-1-[1-[4-(3-methoxyphenyl)phenyl]ethyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578490
4-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 146187897
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
CID 139578538
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-4-fluoroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 146187841
2-[[1-[(4-tert-butylphenyl)methyl]-4-chloroindole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578575
2-[[4-[[4-(3-fluorophenyl)phenyl]methyl]thieno[3,2-b]pyrrole-3-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 163282186
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-(6-ethoxy-3-pyridinyl)phenyl]methyl]-4-methoxypyrrolo[3,2-c]pyridine-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
CID 139578527

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578536) is 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is COc1cc(F)cc(-c2ccc(Cn3ccc4c(F)ccc(C(=O)NC5CC6(C5)CC(C(=O)O)C6)c43)cc2)c1.
What is the InChIKey of 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is WCFUGAGKVAENPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N2O4/c1-39-24-11-20(10-22(32)12-24)19-4-2-18(3-5-19)17-35-9-8-25-27(33)7-6-26(28(25)35)29(36)34-23-15-31(16-23)13-21(14-31)30(37)38/h2-12,21,23H,13-17H2,1H3,(H,34,36)(H,37,38).
What are the key properties of 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 530.57 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-1-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).