2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid

C32H36ClN3O5S — CID 86594539

IUPAC2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid
SMILESCOc1cc(-c2nc(NC(=O)c3c(C)c4cc(C)ccc4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl
InChIInChI=1S/C32H36ClN3O5S/c1-18-10-12-24-21(14-18)19(2)30(36(24)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)13-11-20-8-6-5-7-9-20/h10,12,14-16,20H,5-9,11,13,17H2,1-4H3,(H,37,38)(H,34,35,39)
InChIKeyYAGPJAUUNGEFCR-UHFFFAOYSA-N
MW610.18 g/mol
LogP7.90
Rot. Bonds10

About 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid

2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid (PubChem CID 86594539) has the molecular formula C32H36ClN3O5S and a molecular weight of 610.18 g/mol. Its IUPAC name is 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid
PubChem CID86594539
Molecular FormulaC32H36ClN3O5S
Molecular Weight610.18 g/mol
Exact Mass609.21
IUPAC Name2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid
SMILESCOc1cc(-c2nc(NC(=O)c3c(C)c4cc(C)ccc4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl
InChIInChI=1S/C32H36ClN3O5S/c1-18-10-12-24-21(14-18)19(2)30(36(24)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)13-11-20-8-6-5-7-9-20/h10,12,14-16,20H,5-9,11,13,17H2,1-4H3,(H,37,38)(H,34,35,39)
InChIKeyYAGPJAUUNGEFCR-UHFFFAOYSA-N
XLogP7.90
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.18
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?
The IUPAC name of 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid (CID 86594539) is 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid is COc1cc(-c2nc(NC(=O)c3c(C)c4cc(C)ccc4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl.
What is the InChIKey of 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?
The InChIKey is YAGPJAUUNGEFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O5S/c1-18-10-12-24-21(14-18)19(2)30(36(24)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)13-11-20-8-6-5-7-9-20/h10,12,14-16,20H,5-9,11,13,17H2,1-4H3,(H,37,38)(H,34,35,39).
What are the key properties of 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid?
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid has a molecular weight of 610.18 g/mol, XLogP of 7.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-3,5-dimethylindol-1-yl]acetic acid is sourced from PubChem (CID 86594539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).