4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid

C28H25ClFNO6 — CID 166780126

IUPAC4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid
SMILESCOCC1(c2c(-c3ccc(C(=O)O)c(O)c3)c3c(O)cc(Cl)cc3n2-c2ccc(F)c(OC)c2)CCC1
InChIInChI=1S/C28H25ClFNO6/c1-36-14-28(8-3-9-28)26-24(15-4-6-18(27(34)35)21(32)10-15)25-20(11-16(29)12-22(25)33)31(26)17-5-7-19(30)23(13-17)37-2/h4-7,10-13,32-33H,3,8-9,14H2,1-2H3,(H,34,35)
InChIKeyZMUXSOWNBGTBEE-UHFFFAOYSA-N
MW525.96 g/mol
LogP6.28
Rot. Bonds7

About 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid

4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid (PubChem CID 166780126) has the molecular formula C28H25ClFNO6 and a molecular weight of 525.96 g/mol. Its IUPAC name is 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid
PubChem CID166780126
Molecular FormulaC28H25ClFNO6
Molecular Weight525.96 g/mol
Exact Mass525.14
IUPAC Name4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid
SMILESCOCC1(c2c(-c3ccc(C(=O)O)c(O)c3)c3c(O)cc(Cl)cc3n2-c2ccc(F)c(OC)c2)CCC1
InChIInChI=1S/C28H25ClFNO6/c1-36-14-28(8-3-9-28)26-24(15-4-6-18(27(34)35)21(32)10-15)25-20(11-16(29)12-22(25)33)31(26)17-5-7-19(30)23(13-17)37-2/h4-7,10-13,32-33H,3,8-9,14H2,1-2H3,(H,34,35)
InChIKeyZMUXSOWNBGTBEE-UHFFFAOYSA-N
XLogP6.28
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.96
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid (CID 166780126) is 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid is COCC1(c2c(-c3ccc(C(=O)O)c(O)c3)c3c(O)cc(Cl)cc3n2-c2ccc(F)c(OC)c2)CCC1.
What is the InChIKey of 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid?
The InChIKey is ZMUXSOWNBGTBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFNO6/c1-36-14-28(8-3-9-28)26-24(15-4-6-18(27(34)35)21(32)10-15)25-20(11-16(29)12-22(25)33)31(26)17-5-7-19(30)23(13-17)37-2/h4-7,10-13,32-33H,3,8-9,14H2,1-2H3,(H,34,35).
What are the key properties of 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid?
4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid has a molecular weight of 525.96 g/mol, XLogP of 6.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclobutyl]indol-3-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 166780126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).