4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid

C27H23ClF2N2O5 — CID 168755232

IUPAC4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid
SMILESCNC(=O)OCC(C)(C)c1c(-c2ccc(F)c(F)c2)c2cc(Cl)cc(O)c2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23ClF2N2O5/c1-27(2,13-37-26(36)31-3)24-22(15-6-9-19(29)20(30)10-15)18-11-16(28)12-21(33)23(18)32(24)17-7-4-14(5-8-17)25(34)35/h4-12,33H,13H2,1-3H3,(H,31,36)(H,34,35)
InChIKeySZXWCCUSMKTZMM-UHFFFAOYSA-N
MW528.94 g/mol
LogP6.27
Rot. Bonds6

About 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid

4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid (PubChem CID 168755232) has the molecular formula C27H23ClF2N2O5 and a molecular weight of 528.94 g/mol. Its IUPAC name is 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid
PubChem CID168755232
Molecular FormulaC27H23ClF2N2O5
Molecular Weight528.94 g/mol
Exact Mass528.13
IUPAC Name4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid
SMILESCNC(=O)OCC(C)(C)c1c(-c2ccc(F)c(F)c2)c2cc(Cl)cc(O)c2n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C27H23ClF2N2O5/c1-27(2,13-37-26(36)31-3)24-22(15-6-9-19(29)20(30)10-15)18-11-16(28)12-21(33)23(18)32(24)17-7-4-14(5-8-17)25(34)35/h4-12,33H,13H2,1-3H3,(H,31,36)(H,34,35)
InChIKeySZXWCCUSMKTZMM-UHFFFAOYSA-N
XLogP6.27
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.94
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methylphenyl)-7-hydroxyindol-1-yl]benzoic acid
CID 168755178
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
4-[2-(1-cyano-2-methylpropan-2-yl)-5-fluoro-3-(4-fluoro-3-methoxyphenyl)indol-1-yl]benzoic acid
CID 168755196
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
4-[5,6-difluoro-1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(2-methyl-1-pyrimidin-2-yloxypropan-2-yl)indol-3-yl]benzoic acid
CID 168755226
4-[2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-4-hydroxy-5,6-dimethylindol-3-yl]benzoic acid
CID 168755109
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
4-[4-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(3,4-difluorophenyl)-6-fluoroindol-3-yl]benzoic acid
CID 156878952
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285013

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid?
The IUPAC name of 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid (CID 168755232) is 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid is CNC(=O)OCC(C)(C)c1c(-c2ccc(F)c(F)c2)c2cc(Cl)cc(O)c2n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid?
The InChIKey is SZXWCCUSMKTZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N2O5/c1-27(2,13-37-26(36)31-3)24-22(15-6-9-19(29)20(30)10-15)18-11-16(28)12-21(33)23(18)32(24)17-7-4-14(5-8-17)25(34)35/h4-12,33H,13H2,1-3H3,(H,31,36)(H,34,35).
What are the key properties of 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid?
4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid has a molecular weight of 528.94 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(3,4-difluorophenyl)-7-hydroxy-2-[2-methyl-1-(methylcarbamoyloxy)propan-2-yl]indol-1-yl]benzoic acid is sourced from PubChem (CID 168755232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).