6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid

C31H29FN2O3 — CID 139578538

IUPAC6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
SMILESCC1(C(=O)O)CC2(CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(-c6ccccc6)cc5)c34)C2)C1
InChIInChI=1S/C31H29FN2O3/c1-30(29(36)37)18-31(19-30)15-23(16-31)33-28(35)25-11-12-26(32)24-13-14-34(27(24)25)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,23H,15-19H2,1H3,(H,33,35)(H,36,37)
InChIKeyOLGOFHKJHVLOQW-UHFFFAOYSA-N
MW496.58 g/mol
LogP6.26
Rot. Bonds6

About 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid

6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid (PubChem CID 139578538) has the molecular formula C31H29FN2O3 and a molecular weight of 496.58 g/mol. Its IUPAC name is 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
PubChem CID139578538
Molecular FormulaC31H29FN2O3
Molecular Weight496.58 g/mol
Exact Mass496.22
IUPAC Name6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid
SMILESCC1(C(=O)O)CC2(CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(-c6ccccc6)cc5)c34)C2)C1
InChIInChI=1S/C31H29FN2O3/c1-30(29(36)37)18-31(19-30)15-23(16-31)33-28(35)25-11-12-26(32)24-13-14-34(27(24)25)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,23H,15-19H2,1H3,(H,33,35)(H,36,37)
InChIKeyOLGOFHKJHVLOQW-UHFFFAOYSA-N
XLogP6.26
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.58
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid (CID 139578538) is 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid is CC1(C(=O)O)CC2(CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(-c6ccccc6)cc5)c34)C2)C1.
What is the InChIKey of 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid?
The InChIKey is OLGOFHKJHVLOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN2O3/c1-30(29(36)37)18-31(19-30)15-23(16-31)33-28(35)25-11-12-26(32)24-13-14-34(27(24)25)17-20-7-9-22(10-8-20)21-5-3-2-4-6-21/h2-14,23H,15-19H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid?
6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid has a molecular weight of 496.58 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-fluoro-1-[(4-phenylphenyl)methyl]indole-7-carbonyl]amino]-2-methylspiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 139578538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).