ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H27ClN4O3 — CID 35355170

IUPACethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1C
InChIInChI=1S/C21H27ClN4O3/c1-5-29-21(28)18-13(2)19(23-14(18)3)20(27)24-16-12-15(22)6-7-17(16)26-10-8-25(4)9-11-26/h6-7,12,23H,5,8-11H2,1-4H3,(H,24,27)
InChIKeyPKNKETHQCQVWSY-UHFFFAOYSA-N
MW418.93 g/mol
LogP3.47
Rot. Bonds5

About ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 35355170) has the molecular formula C21H27ClN4O3 and a molecular weight of 418.93 g/mol. Its IUPAC name is ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID35355170
Molecular FormulaC21H27ClN4O3
Molecular Weight418.93 g/mol
Exact Mass418.18
IUPAC Nameethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1C
InChIInChI=1S/C21H27ClN4O3/c1-5-29-21(28)18-13(2)19(23-14(18)3)20(27)24-16-12-15(22)6-7-17(16)26-10-8-25(4)9-11-26/h6-7,12,23H,5,8-11H2,1-4H3,(H,24,27)
InChIKeyPKNKETHQCQVWSY-UHFFFAOYSA-N
XLogP3.47
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71847851
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55896504
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-ethoxy-4-methoxybenzamide
CID 35355595
methyl 5-[(4-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26114629
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807
ethyl 5-[(2-methoxycarbonyl-4-morpholin-4-ylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55515442
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-4-(ethylsulfanylmethyl)benzamide
CID 60528224
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-iodo-3-methylbenzamide
CID 38917765
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 35355170) is ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)c1C.
What is the InChIKey of ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PKNKETHQCQVWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3/c1-5-29-21(28)18-13(2)19(23-14(18)3)20(27)24-16-12-15(22)6-7-17(16)26-10-8-25(4)9-11-26/h6-7,12,23H,5,8-11H2,1-4H3,(H,24,27).
What are the key properties of ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 418.93 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 35355170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).