2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid

C32H34N2O4 — CID 171845541

IUPAC2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Cc2ccc(OC(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc2n1C
InChIInChI=1S/C32H34N2O4/c1-19(24-6-5-7-25(17-24)23-10-11-23)33-31(35)26-12-15-28-29(20(2)34(4)30(28)18-26)16-22-8-13-27(14-9-22)38-21(3)32(36)37/h5-9,12-15,17-19,21,23H,10-11,16H2,1-4H3,(H,33,35)(H,36,37)/t19-,21?/m0/s1
InChIKeyVRZYNUKFFSMELZ-ZQRQZVKFSA-N
MW510.63 g/mol
LogP6.30
Rot. Bonds9

About 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid

2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 171845541) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
PubChem CID171845541
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Cc2ccc(OC(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc2n1C
InChIInChI=1S/C32H34N2O4/c1-19(24-6-5-7-25(17-24)23-10-11-23)33-31(35)26-12-15-28-29(20(2)34(4)30(28)18-26)16-22-8-13-27(14-9-22)38-21(3)32(36)37/h5-9,12-15,17-19,21,23H,10-11,16H2,1-4H3,(H,33,35)(H,36,37)/t19-,21?/m0/s1
InChIKeyVRZYNUKFFSMELZ-ZQRQZVKFSA-N
XLogP6.30
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075040
2-[4-[[6-[[(1S)-1-(3-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845514
ethyl 2-[4-[[1,2-dimethyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]propanoate
CID 171845510
(2S)-2-[2-chloro-5-[[6-[[(1S)-1-(3-fluoro-5-methylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 175636141
ethyl 2-[3-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoate
CID 171845795
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]-2-chlorophenoxy]propanoic acid
CID 171845648
(2S)-2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-5-chlorophenoxy]propanoic acid
CID 171845587
2-[4-[[6-[[(1S)-1-(4-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845447
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615
2-[3-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenyl]-2-methylpropanoic acid
CID 171845470
(2R)-2-[5-[[6-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-1-(cyclobutylmethyl)-2-methylindol-3-yl]methyl]-2-fluorophenoxy]propanoic acid
CID 171845797

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid (CID 171845541) is 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid is Cc1c(Cc2ccc(OC(C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc2n1C.
What is the InChIKey of 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is VRZYNUKFFSMELZ-ZQRQZVKFSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-19(24-6-5-7-25(17-24)23-10-11-23)33-31(35)26-12-15-28-29(20(2)34(4)30(28)18-26)16-22-8-13-27(14-9-22)38-21(3)32(36)37/h5-9,12-15,17-19,21,23H,10-11,16H2,1-4H3,(H,33,35)(H,36,37)/t19-,21?/m0/s1.
What are the key properties of 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid?
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 510.63 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 171845541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).