2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

C28H24FN3O3 — CID 135363032

IUPAC2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(-c6ccncc6)cc5)c34)(C1)C2
InChIInChI=1S/C28H24FN3O3/c29-23-6-5-22(26(35)31-28-15-27(16-28,17-28)13-24(33)34)25-21(23)9-12-32(25)14-18-1-3-19(4-2-18)20-7-10-30-11-8-20/h1-12H,13-17H2,(H,31,35)(H,33,34)
InChIKeyCVUYVOHMNXBKLQ-UHFFFAOYSA-N
MW469.52 g/mol
LogP5.02
Rot. Bonds7

About 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid

2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (PubChem CID 135363032) has the molecular formula C28H24FN3O3 and a molecular weight of 469.52 g/mol. Its IUPAC name is 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
PubChem CID135363032
Molecular FormulaC28H24FN3O3
Molecular Weight469.52 g/mol
Exact Mass469.18
IUPAC Name2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid
SMILESO=C(O)CC12CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(-c6ccncc6)cc5)c34)(C1)C2
InChIInChI=1S/C28H24FN3O3/c29-23-6-5-22(26(35)31-28-15-27(16-28,17-28)13-24(33)34)25-21(23)9-12-32(25)14-18-1-3-19(4-2-18)20-7-10-30-11-8-20/h1-12H,13-17H2,(H,31,35)(H,33,34)
InChIKeyCVUYVOHMNXBKLQ-UHFFFAOYSA-N
XLogP5.02
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The IUPAC name of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid (CID 135363032) is 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid.
What is the SMILES notation for 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The canonical SMILES for 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is O=C(O)CC12CC(NC(=O)c3ccc(F)c4ccn(Cc5ccc(-c6ccncc6)cc5)c34)(C1)C2.
What is the InChIKey of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
The InChIKey is CVUYVOHMNXBKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O3/c29-23-6-5-22(26(35)31-28-15-27(16-28,17-28)13-24(33)34)25-21(23)9-12-32(25)14-18-1-3-19(4-2-18)20-7-10-30-11-8-20/h1-12H,13-17H2,(H,31,35)(H,33,34).
What are the key properties of 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid?
2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid has a molecular weight of 469.52 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-fluoro-1-[(4-pyridin-4-ylphenyl)methyl]indole-7-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]acetic acid is sourced from PubChem (CID 135363032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).