methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate

C33H38ClN3O5S — CID 86594538

IUPACmethyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(Cl)cc3OC)c(CCC3CCCCC3)s2)cc2cc(C)cc(C)c21
InChIInChI=1S/C33H38ClN3O5S/c1-19-13-20(2)31-22(14-19)15-25(37(31)18-29(38)42-5)32(39)36-33-35-30(23-16-27(41-4)24(34)17-26(23)40-3)28(43-33)12-11-21-9-7-6-8-10-21/h13-17,21H,6-12,18H2,1-5H3,(H,35,36,39)
InChIKeyGFXQLSRRXYBSEZ-UHFFFAOYSA-N
MW624.20 g/mol
LogP7.99
Rot. Bonds10

About methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate

methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate (PubChem CID 86594538) has the molecular formula C33H38ClN3O5S and a molecular weight of 624.20 g/mol. Its IUPAC name is methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate
PubChem CID86594538
Molecular FormulaC33H38ClN3O5S
Molecular Weight624.20 g/mol
Exact Mass623.22
IUPAC Namemethyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate
SMILESCOC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(Cl)cc3OC)c(CCC3CCCCC3)s2)cc2cc(C)cc(C)c21
InChIInChI=1S/C33H38ClN3O5S/c1-19-13-20(2)31-22(14-19)15-25(37(31)18-29(38)42-5)32(39)36-33-35-30(23-16-27(41-4)24(34)17-26(23)40-3)28(43-33)12-11-21-9-7-6-8-10-21/h13-17,21H,6-12,18H2,1-5H3,(H,35,36,39)
InChIKeyGFXQLSRRXYBSEZ-UHFFFAOYSA-N
XLogP7.99
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.20
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate with MolForge

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Related Compounds

2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;N-ethylethanamine
CID 10146590
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
2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1-(2-cyclohexylethyl)-1,3-thiazol-1-ium-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid;2,2,2-trifluoroacetate
CID 162542161
N-[4-[4-(aminomethyl)-2,5-dimethoxyphenyl]-5-(cyclohexylmethyl)-1,3-thiazol-2-yl]-5,7-dimethyl-1H-indole-2-carboxamide;methyl acetate
CID 174465775
potassium;bicyclo[3.1.0]hexane;2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-ethylcarbamoyl]-5,7-dimethylindol-1-yl]acetate;trihydrate
CID 23684414
N-(4-chloro-2,5-dimethoxyphenyl)-3,5-dimethylbenzamide
CID 918553
N-(4-chloro-2,5-dimethoxyphenyl)-N'-(2,4,6-trimethylphenyl)propanediamide
CID 108954485
N-(4-chloro-2,5-dimethoxyphenyl)-2-(cyclohexylcarbamoylamino)acetamide
CID 113001569
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996
2-cycloheptyl-1-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 106682017
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
2-[2-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589940

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate (CID 86594538) is methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate is COC(=O)Cn1c(C(=O)Nc2nc(-c3cc(OC)c(Cl)cc3OC)c(CCC3CCCCC3)s2)cc2cc(C)cc(C)c21.
What is the InChIKey of methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate?
The InChIKey is GFXQLSRRXYBSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN3O5S/c1-19-13-20(2)31-22(14-19)15-25(37(31)18-29(38)42-5)32(39)36-33-35-30(23-16-27(41-4)24(34)17-26(23)40-3)28(43-33)12-11-21-9-7-6-8-10-21/h13-17,21H,6-12,18H2,1-5H3,(H,35,36,39).
What are the key properties of methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate?
methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate has a molecular weight of 624.20 g/mol, XLogP of 7.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetate is sourced from PubChem (CID 86594538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).