4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid

C29H24F2N2O5 — CID 156879382

IUPAC4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)c(OC)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C29H24F2N2O5/c1-37-23-12-16(4-6-19(23)28(35)36)25-26-21(13-17(30)14-22(26)34)33(18-5-7-20(31)24(15-18)38-2)27(25)29(10-11-32)8-3-9-29/h4-7,12-15,34H,3,8-10H2,1-2H3,(H,35,36)
InChIKeyGHSGZHLZCYMUJJ-UHFFFAOYSA-N
MW518.52 g/mol
LogP6.33
Rot. Bonds7

About 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid

4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid (PubChem CID 156879382) has the molecular formula C29H24F2N2O5 and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid
PubChem CID156879382
Molecular FormulaC29H24F2N2O5
Molecular Weight518.52 g/mol
Exact Mass518.17
IUPAC Name4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid
SMILESCOc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)c(OC)c3)c3c(O)cc(F)cc32)ccc1F
InChIInChI=1S/C29H24F2N2O5/c1-37-23-12-16(4-6-19(23)28(35)36)25-26-21(13-17(30)14-22(26)34)33(18-5-7-20(31)24(15-18)38-2)27(25)29(10-11-32)8-3-9-29/h4-7,12-15,34H,3,8-10H2,1-2H3,(H,35,36)
InChIKeyGHSGZHLZCYMUJJ-UHFFFAOYSA-N
XLogP6.33
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid
CID 166780126
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
CID 156878644
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,2-oxazol-4-yl)butan-2-yl]indol-3-yl]-2-methoxybenzoic acid
CID 156878944
4-[2-[1-(cyanomethyl)cyclobutyl]-4-fluoro-1-(3-fluoro-5-methoxyphenyl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 158778607
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1,3-thiazol-4-yl)butan-2-yl]indol-3-yl]-2-hydroxybenzoic acid
CID 168755222
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(1-methoxybutan-2-yl)indol-3-yl]-2-methoxybenzaldehyde;methanol
CID 156879009
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-2-(3-hydroxy-1-methylcyclobutyl)-4-phenylmethoxyindol-3-yl]-2-methoxybenzaldehyde
CID 156878577
4-[6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[2-methyl-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]indol-3-yl]benzoic acid
CID 168755230
4-[1-(3,4-difluorophenyl)-6-fluoro-4-hydroxy-2-[1-methyl-3-(methylcarbamoyloxy)cyclobutyl]indol-3-yl]benzoic acid
CID 166780192
4-[1-(3,4-difluorophenyl)-2-[3-(dimethylcarbamoyloxy)-1-methylcyclobutyl]-6-fluoro-4-hydroxyindol-3-yl]benzoic acid
CID 168755121
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
methyl 4-[6-[1-(cyanomethyl)cyclobutyl]-3-fluoro-5-(4-fluorophenyl)-2H-pyrrolo[2,3-f]indazol-7-yl]benzoate
CID 155318335

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid?
The IUPAC name of 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid (CID 156879382) is 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid is COc1cc(-n2c(C3(CC#N)CCC3)c(-c3ccc(C(=O)O)c(OC)c3)c3c(O)cc(F)cc32)ccc1F.
What is the InChIKey of 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid?
The InChIKey is GHSGZHLZCYMUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N2O5/c1-37-23-12-16(4-6-19(23)28(35)36)25-26-21(13-17(30)14-22(26)34)33(18-5-7-20(31)24(15-18)38-2)27(25)29(10-11-32)8-3-9-29/h4-7,12-15,34H,3,8-10H2,1-2H3,(H,35,36).
What are the key properties of 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid?
4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid has a molecular weight of 518.52 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(cyanomethyl)cyclobutyl]-6-fluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxyindol-3-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 156879382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).