2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C34H33FN2O4 — CID 71112729

IUPAC2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOC1=C(C(C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)C=C(F)CC1
InChIInChI=1S/C34H33FN2O4/c1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-25(17-29(20)31)33(38)36-21(2)30-18-26(35)14-16-32(30)41-4/h5-13,15,17-18,21H,14,16,19H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyGPSBIGJTJSPQEB-UHFFFAOYSA-N
MW552.65 g/mol
LogP7.34
Rot. Bonds8

About 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71112729) has the molecular formula C34H33FN2O4 and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71112729
Molecular FormulaC34H33FN2O4
Molecular Weight552.65 g/mol
Exact Mass552.24
IUPAC Name2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOC1=C(C(C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)C=C(F)CC1
InChIInChI=1S/C34H33FN2O4/c1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-25(17-29(20)31)33(38)36-21(2)30-18-26(35)14-16-32(30)41-4/h5-13,15,17-18,21H,14,16,19H2,1-4H3,(H,36,38)(H,39,40)
InChIKeyGPSBIGJTJSPQEB-UHFFFAOYSA-N
XLogP7.34
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.65
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 71112729) is 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COC1=C(C(C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)C=C(F)CC1.
What is the InChIKey of 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is GPSBIGJTJSPQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN2O4/c1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-25(17-29(20)31)33(38)36-21(2)30-18-26(35)14-16-32(30)41-4/h5-13,15,17-18,21H,14,16,19H2,1-4H3,(H,36,38)(H,39,40).
What are the key properties of 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 552.65 g/mol, XLogP of 7.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[1-(5-fluoro-2-methoxycyclohexa-1,5-dien-1-yl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71112729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).