2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

C34H31ClN2O4 — CID 53481924

IUPAC2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C34H31ClN2O4/c1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-26(17-29(20)31)33(38)36-21(2)25-14-16-32(41-4)30(35)18-25/h5-18,21H,19H2,1-4H3,(H,36,38)(H,39,40)/t21-/m0/s1
InChIKeyPPVPKFHIMCDMTJ-NRFANRHFSA-N
MW567.09 g/mol
LogP7.82
Rot. Bonds8

About 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 53481924) has the molecular formula C34H31ClN2O4 and a molecular weight of 567.09 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID53481924
Molecular FormulaC34H31ClN2O4
Molecular Weight567.09 g/mol
Exact Mass566.20
IUPAC Name2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCOc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1Cl
InChIInChI=1S/C34H31ClN2O4/c1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-26(17-29(20)31)33(38)36-21(2)25-14-16-32(41-4)30(35)18-25/h5-18,21H,19H2,1-4H3,(H,36,38)(H,39,40)/t21-/m0/s1
InChIKeyPPVPKFHIMCDMTJ-NRFANRHFSA-N
XLogP7.82
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.09
LogP ≤ 57.82
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-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 53481924) is 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is COc1ccc([C@H](C)NC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1Cl.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PPVPKFHIMCDMTJ-NRFANRHFSA-N. The full InChI is InChI=1S/C34H31ClN2O4/c1-20-22(3)37(19-23-9-11-24(12-10-23)27-7-5-6-8-28(27)34(39)40)31-15-13-26(17-29(20)31)33(38)36-21(2)25-14-16-32(41-4)30(35)18-25/h5-18,21H,19H2,1-4H3,(H,36,38)(H,39,40)/t21-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 567.09 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(3-chloro-4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 53481924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).