ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H27N3O4 — CID 55583830

IUPACethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)c1C
InChIInChI=1S/C22H27N3O4/c1-5-29-22(28)18-12(2)19(23-14(18)4)21(27)24-13(3)15-8-10-17(11-9-15)25-20(26)16-6-7-16/h8-11,13,16,23H,5-7H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyVVWXMVLSPWYZNU-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.65
Rot. Bonds7

About ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55583830) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55583830
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Nameethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)c1C
InChIInChI=1S/C22H27N3O4/c1-5-29-22(28)18-12(2)19(23-14(18)4)21(27)24-13(3)15-8-10-17(11-9-15)25-20(26)16-6-7-16/h8-11,13,16,23H,5-7H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyVVWXMVLSPWYZNU-UHFFFAOYSA-N
XLogP3.65
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-5-nitrobenzoate
CID 46475321
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
ethyl 5-[(4-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2094567
ethyl 2,4-dimethyl-5-[[(1R)-1-(4-methylphenyl)propyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 40919087
ethyl 5-(benzhydrylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7930994
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
ethyl 2,4-dimethyl-5-[[4-(3-methylpyrrolidin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 56559236
4-O-ethyl 2-O-[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51454432
N-[(1S)-1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-2,5-dimethylfuran-3-carboxamide
CID 38612575
ethyl 5-[[(1S)-1-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50904979
ethyl 5-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4969165
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]piperidine-4-carboxamide;hydrochloride
CID 119288587

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55583830) is ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NC(C)c2ccc(NC(=O)C3CC3)cc2)c1C.
What is the InChIKey of ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VVWXMVLSPWYZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-29-22(28)18-12(2)19(23-14(18)4)21(27)24-13(3)15-8-10-17(11-9-15)25-20(26)16-6-7-16/h8-11,13,16,23H,5-7H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[1-[4-(cyclopropanecarbonylamino)phenyl]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55583830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).