methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C25H26ClN3O4 — CID 42677652

IUPACmethyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccccc2Cl)c(C)c1C(=O)OC
InChIInChI=1S/C25H26ClN3O4/c1-5-29-17(3)22(16(2)23(29)25(32)33-4)21(30)15-28(14-18-10-12-27-13-11-18)24(31)19-8-6-7-9-20(19)26/h6-13H,5,14-15H2,1-4H3
InChIKeyMPXXCNPWQJAYEC-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.49
Rot. Bonds8

About methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42677652) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
PubChem CID42677652
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Namemethyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
SMILESCCn1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccccc2Cl)c(C)c1C(=O)OC
InChIInChI=1S/C25H26ClN3O4/c1-5-29-17(3)22(16(2)23(29)25(32)33-4)21(30)15-28(14-18-10-12-27-13-11-18)24(31)19-8-6-7-9-20(19)26/h6-13H,5,14-15H2,1-4H3
InChIKeyMPXXCNPWQJAYEC-UHFFFAOYSA-N
XLogP4.49
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-(2,3-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 1478380
ethyl 1,3,5-trimethyl-4-{[(pyridin-3-ylmethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate
CID 3242268
methyl 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 2763478
ethyl 4-{[4-(3-chlorophenyl)piperazin-1-yl]carbonyl}-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 3235949
Ethyl 1-ethyl-3,5-dimethyl-4-{[(pyridin-3-YL)methyl]carbamoyl}-1H-pyrrole-2-carboxylate
CID 3243999
methyl 1-(4-chlorobenzoyl)-1H-pyrrole-2-carboxylate
CID 3835187
Ethyl 4-[(2-chlorophenyl)methylcarbamoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 7117196
2-((3-Chloro-2-methylphenyl)amino)-2-oxoethyl 3-acetylindolizine-1-carboxylate
CID 18591711
Ethyl 4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 20879050
Methyl 4-[2-[(3-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 45955104
Methyl 1-[2-(5-chloro-2-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
CID 87649252
Methyl 1-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-4-formylpyrrole-2-carboxylate
CID 87649840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42677652) is methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(Cc2ccncc2)C(=O)c2ccccc2Cl)c(C)c1C(=O)OC.
What is the InChIKey of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is MPXXCNPWQJAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-5-29-17(3)22(16(2)23(29)25(32)33-4)21(30)15-28(14-18-10-12-27-13-11-18)24(31)19-8-6-7-9-20(19)26/h6-13H,5,14-15H2,1-4H3.
What are the key properties of methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?
methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(2-chlorobenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42677652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).