methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate

C22H27ClN2O3 — CID 110655164

IUPACmethyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)c2cc(C)n(C3CCCCC3)c2C)c1
InChIInChI=1S/C22H27ClN2O3/c1-14-11-18(15(2)25(14)17-7-5-4-6-8-17)21(26)13-24-20-12-16(22(27)28-3)9-10-19(20)23/h9-12,17,24H,4-8,13H2,1-3H3
InChIKeyGAQAEJFMZJTMDT-UHFFFAOYSA-N
MW402.92 g/mol
LogP5.34
Rot. Bonds6

About methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate

methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (PubChem CID 110655164) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
PubChem CID110655164
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Namemethyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCC(=O)c2cc(C)n(C3CCCCC3)c2C)c1
InChIInChI=1S/C22H27ClN2O3/c1-14-11-18(15(2)25(14)17-7-5-4-6-8-17)21(26)13-24-20-12-16(22(27)28-3)9-10-19(20)23/h9-12,17,24H,4-8,13H2,1-3H3
InChIKeyGAQAEJFMZJTMDT-UHFFFAOYSA-N
XLogP5.34
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.92
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate with MolForge

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Related Compounds

2-(5-chloro-2-methoxyanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654644
methyl 3-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654484
methyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654483
ethyl 2-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110655177
ethyl 4-[[2-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654680
1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-(4-methoxyanilino)ethanone
CID 110655150
2-(3-chloro-4-fluoroanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654642
methyl 4-chloro-3-(cyclopentylmethylamino)benzoate
CID 63442225
2-(4-bromoanilino)-1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 110654645
2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzonitrile
CID 110654524
ethyl 2-[[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate
CID 110654523
1-(1-cyclopentyl-2,5-dimethylpyrrol-3-yl)-2-(2-methoxyethylamino)ethanone
CID 110654545

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate (CID 110655164) is methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NCC(=O)c2cc(C)n(C3CCCCC3)c2C)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is GAQAEJFMZJTMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-14-11-18(15(2)25(14)17-7-5-4-6-8-17)21(26)13-24-20-12-16(22(27)28-3)9-10-19(20)23/h9-12,17,24H,4-8,13H2,1-3H3.
What are the key properties of methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate?
methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 402.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 110655164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).