2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid

C32H34ClFN2O4 — CID 78008422

IUPAC2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(OC(C)C(=O)O)c(Cl)cc2F)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C32H34ClFN2O4/c1-17(2)22-8-7-9-23(12-22)19(4)35-31(37)24-10-11-29-26(13-24)18(3)20(5)36(29)16-25-14-30(27(33)15-28(25)34)40-21(6)32(38)39/h7-15,17,19,21H,16H2,1-6H3,(H,35,37)(H,38,39)
InChIKeyMMKABBRYDCBAQK-UHFFFAOYSA-N
MW565.09 g/mol
LogP7.57
Rot. Bonds9

About 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid

2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid (PubChem CID 78008422) has the molecular formula C32H34ClFN2O4 and a molecular weight of 565.09 g/mol. Its IUPAC name is 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
PubChem CID78008422
Molecular FormulaC32H34ClFN2O4
Molecular Weight565.09 g/mol
Exact Mass564.22
IUPAC Name2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid
SMILESCc1c(C)n(Cc2cc(OC(C)C(=O)O)c(Cl)cc2F)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12
InChIInChI=1S/C32H34ClFN2O4/c1-17(2)22-8-7-9-23(12-22)19(4)35-31(37)24-10-11-29-26(13-24)18(3)20(5)36(29)16-25-14-30(27(33)15-28(25)34)40-21(6)32(38)39/h7-15,17,19,21H,16H2,1-6H3,(H,35,37)(H,38,39)
InChIKeyMMKABBRYDCBAQK-UHFFFAOYSA-N
XLogP7.57
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.09
LogP ≤ 57.57
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-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The IUPAC name of 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid (CID 78008422) is 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid.
What is the SMILES notation for 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The canonical SMILES for 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid is Cc1c(C)n(Cc2cc(OC(C)C(=O)O)c(Cl)cc2F)c2ccc(C(=O)NC(C)c3cccc(C(C)C)c3)cc12.
What is the InChIKey of 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
The InChIKey is MMKABBRYDCBAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN2O4/c1-17(2)22-8-7-9-23(12-22)19(4)35-31(37)24-10-11-29-26(13-24)18(3)20(5)36(29)16-25-14-30(27(33)15-28(25)34)40-21(6)32(38)39/h7-15,17,19,21H,16H2,1-6H3,(H,35,37)(H,38,39).
What are the key properties of 2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid?
2-[2-chloro-5-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid has a molecular weight of 565.09 g/mol, XLogP of 7.57, 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-[[2,3-dimethyl-5-[1-(3-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]-4-fluorophenoxy]propanoic acid is sourced from PubChem (CID 78008422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).