2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid

C31H24FNO4 — CID 86582553

IUPAC2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid
SMILESCc1ccc(C2CC23C(=O)Nc2cc(F)c(-c4ccc(-c5ccccc5O)cc4)cc23)cc1CC(=O)O
InChIInChI=1S/C31H24FNO4/c1-17-6-7-20(12-21(17)13-29(35)36)25-16-31(25)24-14-23(26(32)15-27(24)33-30(31)37)19-10-8-18(9-11-19)22-4-2-3-5-28(22)34/h2-12,14-15,25,34H,13,16H2,1H3,(H,33,37)(H,35,36)
InChIKeyMHIBBEPJVUIUOR-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.18
Rot. Bonds5

About 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid

2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid (PubChem CID 86582553) has the molecular formula C31H24FNO4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid
PubChem CID86582553
Molecular FormulaC31H24FNO4
Molecular Weight493.53 g/mol
Exact Mass493.17
IUPAC Name2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid
SMILESCc1ccc(C2CC23C(=O)Nc2cc(F)c(-c4ccc(-c5ccccc5O)cc4)cc23)cc1CC(=O)O
InChIInChI=1S/C31H24FNO4/c1-17-6-7-20(12-21(17)13-29(35)36)25-16-31(25)24-14-23(26(32)15-27(24)33-30(31)37)19-10-8-18(9-11-19)22-4-2-3-5-28(22)34/h2-12,14-15,25,34H,13,16H2,1H3,(H,33,37)(H,35,36)
InChIKeyMHIBBEPJVUIUOR-UHFFFAOYSA-N
XLogP6.18
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid?
The IUPAC name of 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid (CID 86582553) is 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid.
What is the SMILES notation for 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid?
The canonical SMILES for 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid is Cc1ccc(C2CC23C(=O)Nc2cc(F)c(-c4ccc(-c5ccccc5O)cc4)cc23)cc1CC(=O)O.
What is the InChIKey of 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid?
The InChIKey is MHIBBEPJVUIUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FNO4/c1-17-6-7-20(12-21(17)13-29(35)36)25-16-31(25)24-14-23(26(32)15-27(24)33-30(31)37)19-10-8-18(9-11-19)22-4-2-3-5-28(22)34/h2-12,14-15,25,34H,13,16H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid?
2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid has a molecular weight of 493.53 g/mol, XLogP of 6.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-fluoro-5-[4-(2-hydroxyphenyl)phenyl]-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-yl]-2-methylphenyl]acetic acid is sourced from PubChem (CID 86582553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).