3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid

C32H22FN3O3 — CID 121324009

IUPAC3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CC23C(=O)Nc2cc(F)c(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)cc23)c1
InChIInChI=1S/C32H22FN3O3/c33-28-17-29-26(32(31(39)35-29)18-27(32)22-3-1-4-23(15-22)30(37)38)16-25(28)21-7-5-19(6-8-21)20-9-11-24(12-10-20)36-14-2-13-34-36/h1-17,27H,18H2,(H,35,39)(H,37,38)
InChIKeyRDMZAQXLZJANKD-UHFFFAOYSA-N
MW515.54 g/mol
LogP6.42
Rot. Bonds5

About 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid

3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid (PubChem CID 121324009) has the molecular formula C32H22FN3O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid
PubChem CID121324009
Molecular FormulaC32H22FN3O3
Molecular Weight515.54 g/mol
Exact Mass515.16
IUPAC Name3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid
SMILESO=C(O)c1cccc(C2CC23C(=O)Nc2cc(F)c(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)cc23)c1
InChIInChI=1S/C32H22FN3O3/c33-28-17-29-26(32(31(39)35-29)18-27(32)22-3-1-4-23(15-22)30(37)38)16-25(28)21-7-5-19(6-8-21)20-9-11-24(12-10-20)36-14-2-13-34-36/h1-17,27H,18H2,(H,35,39)(H,37,38)
InChIKeyRDMZAQXLZJANKD-UHFFFAOYSA-N
XLogP6.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.54
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid?
The IUPAC name of 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid (CID 121324009) is 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid.
What is the SMILES notation for 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid?
The canonical SMILES for 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid is O=C(O)c1cccc(C2CC23C(=O)Nc2cc(F)c(-c4ccc(-c5ccc(-n6cccn6)cc5)cc4)cc23)c1.
What is the InChIKey of 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid?
The InChIKey is RDMZAQXLZJANKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22FN3O3/c33-28-17-29-26(32(31(39)35-29)18-27(32)22-3-1-4-23(15-22)30(37)38)16-25(28)21-7-5-19(6-8-21)20-9-11-24(12-10-20)36-14-2-13-34-36/h1-17,27H,18H2,(H,35,39)(H,37,38).
What are the key properties of 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid?
3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid has a molecular weight of 515.54 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-2-oxo-5-[4-(4-pyrazol-1-ylphenyl)phenyl]spiro[1H-indole-3,2'-cyclopropane]-1'-yl]benzoic acid is sourced from PubChem (CID 121324009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).