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

C36H36N2O4 — CID 127035275

IUPAC2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)O)c3)cc12
InChIInChI=1S/C36H36N2O4/c1-22-24(3)38(21-25-13-15-26(16-14-25)30-11-6-7-12-31(30)35(40)41)33-18-17-28(20-32(22)33)34(39)37-23(2)27-9-8-10-29(19-27)36(4,5)42/h6-20,23,42H,21H2,1-5H3,(H,37,39)(H,40,41)/t23-/m0/s1
InChIKeyYBGREAIYNRSEAK-QHCPKHFHSA-N
MW560.69 g/mol
LogP7.39
Rot. Bonds8

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

2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 127035275) has the molecular formula C36H36N2O4 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
PubChem CID127035275
Molecular FormulaC36H36N2O4
Molecular Weight560.69 g/mol
Exact Mass560.27
IUPAC Name2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)O)c3)cc12
InChIInChI=1S/C36H36N2O4/c1-22-24(3)38(21-25-13-15-26(16-14-25)30-11-6-7-12-31(30)35(40)41)33-18-17-28(20-32(22)33)34(39)37-23(2)27-9-8-10-29(19-27)36(4,5)42/h6-20,23,42H,21H2,1-5H3,(H,37,39)(H,40,41)/t23-/m0/s1
InChIKeyYBGREAIYNRSEAK-QHCPKHFHSA-N
XLogP7.39
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 57.39
H-Bond Donors ≤ 53
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-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 127035275) is 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(C)(C)O)c3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is YBGREAIYNRSEAK-QHCPKHFHSA-N. The full InChI is InChI=1S/C36H36N2O4/c1-22-24(3)38(21-25-13-15-26(16-14-25)30-11-6-7-12-31(30)35(40)41)33-18-17-28(20-32(22)33)34(39)37-23(2)27-9-8-10-29(19-27)36(4,5)42/h6-20,23,42H,21H2,1-5H3,(H,37,39)(H,40,41)/t23-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 560.69 g/mol, XLogP of 7.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-[3-(2-hydroxypropan-2-yl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 127035275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).