propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21N3O4 — CID 9399113

IUPACpropan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccccc2C(N)=O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H21N3O4/c1-9(2)25-18(24)14-10(3)15(20-11(14)4)17(23)21-13-8-6-5-7-12(13)16(19)22/h5-9,20H,1-4H3,(H2,19,22)(H,21,23)
InChIKeyPJLHZGBGMXSMLU-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.55
Rot. Bonds5

About propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9399113) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9399113
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namepropan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2ccccc2C(N)=O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H21N3O4/c1-9(2)25-18(24)14-10(3)15(20-11(14)4)17(23)21-13-8-6-5-7-12(13)16(19)22/h5-9,20H,1-4H3,(H2,19,22)(H,21,23)
InChIKeyPJLHZGBGMXSMLU-UHFFFAOYSA-N
XLogP2.55
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 26720466
ethyl 2,4-dimethyl-5-[[2-(2-methylpropylcarbamoyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 34727036
ethyl 5-[(2-methoxycarbonylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18082478
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
propan-2-yl 5-[(2-anilino-2-oxoethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55835250
propan-2-yl 5-[[3-(6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-2-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35274131
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
2-O-[[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 30203910
propan-2-yl 2,4-dimethyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55439633
propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46533201

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9399113) is propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2ccccc2C(N)=O)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PJLHZGBGMXSMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-9(2)25-18(24)14-10(3)15(20-11(14)4)17(23)21-13-8-6-5-7-12(13)16(19)22/h5-9,20H,1-4H3,(H2,19,22)(H,21,23).
What are the key properties of propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9399113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).