(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

C32H34N2O4 — CID 71075040

IUPAC(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(O[C@@H](C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H34N2O4/c1-19-21(3)34(18-23-8-13-28(14-9-23)38-22(4)32(36)37)30-15-12-27(17-29(19)30)31(35)33-20(2)25-6-5-7-26(16-25)24-10-11-24/h5-9,12-17,20,22,24H,10-11,18H2,1-4H3,(H,33,35)(H,36,37)/t20-,22-/m0/s1
InChIKeyUICJTHIHKDYHEI-UNMCSNQZSA-N
MW510.63 g/mol
LogP6.53
Rot. Bonds9

About (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid

(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71075040) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID71075040
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Name(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(O[C@@H](C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H34N2O4/c1-19-21(3)34(18-23-8-13-28(14-9-23)38-22(4)32(36)37)30-15-12-27(17-29(19)30)31(35)33-20(2)25-6-5-7-26(16-25)24-10-11-24/h5-9,12-17,20,22,24H,10-11,18H2,1-4H3,(H,33,35)(H,36,37)/t20-,22-/m0/s1
InChIKeyUICJTHIHKDYHEI-UNMCSNQZSA-N
XLogP6.53
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 ≤ 56.53
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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Related Compounds

2-[3-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 54765349
2-[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
CID 71075559
2-[[3-[[5-[1-(3-cyclopropylphenyl)ethylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]methylamino]propanoic acid
CID 78008445
(2S)-2-[4-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71479082
(2S)-2-[2-cyclopropyl-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71099720
N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethyl-1-[[3-(2-oxoethoxy)phenyl]methyl]indole-5-carboxamide
CID 89283037
1-[[3-chloro-4-[(2S)-1-oxopropan-2-yl]oxyphenyl]methyl]-N-[(1S)-1-(3-cyclopropylphenyl)ethyl]-2,3-dimethylindole-5-carboxamide
CID 89283164
2-[4-[[6-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-1,2-dimethylindol-3-yl]methyl]phenoxy]propanoic acid
CID 171845541
(2S)-2-[3-chloro-5-[[2,3-dimethyl-5-[[(1S)-1-(3-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075858
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
2-[3-chloro-4-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 78002004
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
CID 71075261

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (CID 71075040) is (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2ccc(O[C@@H](C)C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is UICJTHIHKDYHEI-UNMCSNQZSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-19-21(3)34(18-23-8-13-28(14-9-23)38-22(4)32(36)37)30-15-12-27(17-29(19)30)31(35)33-20(2)25-6-5-7-26(16-25)24-10-11-24/h5-9,12-17,20,22,24H,10-11,18H2,1-4H3,(H,33,35)(H,36,37)/t20-,22-/m0/s1.
What are the key properties of (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
(2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 510.63 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).