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

C32H33ClN2O4 — CID 71075635

IUPAC2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H33ClN2O4/c1-18-20(3)35(17-22-8-12-28(33)30(14-22)39-21(4)32(37)38)29-13-11-26(16-27(18)29)31(36)34-19(2)24-6-5-7-25(15-24)23-9-10-23/h5-8,11-16,19,21,23H,9-10,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21?/m0/s1
InChIKeyKKZGYXXIYIKUJK-ZQRQZVKFSA-N
MW545.08 g/mol
LogP7.18
Rot. Bonds9

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

2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (PubChem CID 71075635) has the molecular formula C32H33ClN2O4 and a molecular weight of 545.08 g/mol. Its IUPAC name is 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
PubChem CID71075635
Molecular FormulaC32H33ClN2O4
Molecular Weight545.08 g/mol
Exact Mass544.21
IUPAC Name2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(C)n(Cc2ccc(Cl)c(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C32H33ClN2O4/c1-18-20(3)35(17-22-8-12-28(33)30(14-22)39-21(4)32(37)38)29-13-11-26(16-27(18)29)31(36)34-19(2)24-6-5-7-25(15-24)23-9-10-23/h5-8,11-16,19,21,23H,9-10,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21?/m0/s1
InChIKeyKKZGYXXIYIKUJK-ZQRQZVKFSA-N
XLogP7.18
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.08
LogP ≤ 57.18
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-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid (CID 71075635) is 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is Cc1c(C)n(Cc2ccc(Cl)c(OC(C)C(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
The InChIKey is KKZGYXXIYIKUJK-ZQRQZVKFSA-N. The full InChI is InChI=1S/C32H33ClN2O4/c1-18-20(3)35(17-22-8-12-28(33)30(14-22)39-21(4)32(37)38)29-13-11-26(16-27(18)29)31(36)34-19(2)24-6-5-7-25(15-24)23-9-10-23/h5-8,11-16,19,21,23H,9-10,17H2,1-4H3,(H,34,36)(H,37,38)/t19-,21?/m0/s1.
What are the key properties of 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid?
2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid has a molecular weight of 545.08 g/mol, XLogP of 7.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 71075635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).