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

C18H21ClN2O3 — CID 26720466

IUPACpropan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2cccc(Cl)c2C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H21ClN2O3/c1-9(2)24-18(23)15-11(4)16(20-12(15)5)17(22)21-14-8-6-7-13(19)10(14)3/h6-9,20H,1-5H3,(H,21,22)
InChIKeyBUOCTSNYDWDYIV-UHFFFAOYSA-N
MW348.83 g/mol
LogP4.41
Rot. Bonds4

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

propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 26720466) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID26720466
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Namepropan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C(=O)Nc2cccc(Cl)c2C)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C18H21ClN2O3/c1-9(2)24-18(23)15-11(4)16(20-12(15)5)17(22)21-14-8-6-7-13(19)10(14)3/h6-9,20H,1-5H3,(H,21,22)
InChIKeyBUOCTSNYDWDYIV-UHFFFAOYSA-N
XLogP4.41
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 5-[(2-carbamoylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9399113
propan-2-yl 5-[(3-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27167428
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
propan-2-yl 2,4-dimethyl-5-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 46533201
propan-2-yl 5-[(2-anilino-2-oxoethyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55835250
ethyl 2,4-dimethyl-5-[(2-propan-2-ylphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 17445476
propan-2-yl 2,4-dimethyl-5-[[4-[(4-methylphenyl)sulfonylamino]phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 55439633
propan-2-yl 5-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 71847851
ethyl 4-[(2-chlorophenyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 43953851
2-O-[2-(3-chloroanilino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508957
propan-2-yl 2,4-dimethyl-5-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoyl]-1H-pyrrole-3-carboxylate
CID 78791899
propan-2-yl 2,6-dichlorobenzoate
CID 22149751

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 26720466) is propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C(=O)Nc2cccc(Cl)c2C)c(C)c1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is BUOCTSNYDWDYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O3/c1-9(2)24-18(23)15-11(4)16(20-12(15)5)17(22)21-14-8-6-7-13(19)10(14)3/h6-9,20H,1-5H3,(H,21,22).
What are the key properties of propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 348.83 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[(3-chloro-2-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 26720466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).