2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid

C29H26FN3O3 — CID 139578560

IUPAC2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccncc4)cc3)c12
InChIInChI=1S/C29H26FN3O3/c30-25-6-5-24(27(34)32-22-15-29(16-22)13-21(14-29)28(35)36)26-23(25)9-12-33(26)17-18-1-3-19(4-2-18)20-7-10-31-11-8-20/h1-12,21-22H,13-17H2,(H,32,34)(H,35,36)
InChIKeyDBRDZGNSCJOMCN-UHFFFAOYSA-N
MW483.54 g/mol
LogP5.26
Rot. Bonds6

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

2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (PubChem CID 139578560) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.

Molecular Properties

Compound Name2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
PubChem CID139578560
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid
SMILESO=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccncc4)cc3)c12
InChIInChI=1S/C29H26FN3O3/c30-25-6-5-24(27(34)32-22-15-29(16-22)13-21(14-29)28(35)36)26-23(25)9-12-33(26)17-18-1-3-19(4-2-18)20-7-10-31-11-8-20/h1-12,21-22H,13-17H2,(H,32,34)(H,35,36)
InChIKeyDBRDZGNSCJOMCN-UHFFFAOYSA-N
XLogP5.26
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The IUPAC name of 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid (CID 139578560) is 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid.
What is the SMILES notation for 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The canonical SMILES for 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is O=C(NC1CC2(C1)CC(C(=O)O)C2)c1ccc(F)c2ccn(Cc3ccc(-c4ccncc4)cc3)c12.
What is the InChIKey of 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
The InChIKey is DBRDZGNSCJOMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c30-25-6-5-24(27(34)32-22-15-29(16-22)13-21(14-29)28(35)36)26-23(25)9-12-33(26)17-18-1-3-19(4-2-18)20-7-10-31-11-8-20/h1-12,21-22H,13-17H2,(H,32,34)(H,35,36).
What are the key properties of 2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid?
2-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid has a molecular weight of 483.54 g/mol, XLogP of 5.26, 6 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-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]spiro[3.3]heptane-6-carboxylic acid is sourced from PubChem (CID 139578560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).