ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate

C17H21N3O3 — CID 3242268

IUPACethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1C
InChIInChI=1S/C17H21N3O3/c1-5-23-17(22)15-11(2)14(12(3)20(15)4)16(21)19-10-13-7-6-8-18-9-13/h6-9H,5,10H2,1-4H3,(H,19,21)
InChIKeyMUNFWGNWYYOIEA-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.14
Rot. Bonds5

About ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate (PubChem CID 3242268) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate
PubChem CID3242268
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1C
InChIInChI=1S/C17H21N3O3/c1-5-23-17(22)15-11(2)14(12(3)20(15)4)16(21)19-10-13-7-6-8-18-9-13/h6-9H,5,10H2,1-4H3,(H,19,21)
InChIKeyMUNFWGNWYYOIEA-UHFFFAOYSA-N
XLogP2.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Dipropyl isocinchomeronate
CID 8693
6-[(2S)-2-methylpyrrolidine-1-carbonyl]-N-[(1R)-1-phenylpropyl]-1H,3H,4H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
CID 71696125
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
ethyl 2,4-dimethyl-5-(pyridin-2-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate
CID 9114293
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
1H-Pyrrole-2-carboxylic acid, 1-ethyl-3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]-, ethyl ester
CID 20879070
ethyl 3,5-dimethyl-4-(morpholine-4-carbonyl)-1H-pyrrole-2-carboxylate
CID 2496691
Ethyl 4-(2,3-dihydro-1H-indole-1-carbonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3235591
ethyl 1-ethyl-3,5-dimethyl-4-{[(2-morpholin-4-ylethyl)amino]carbonyl}-1H-pyrrole-2-carboxylate
CID 3236017
Ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate
CID 3236642
ethyl 3,5-dimethyl-4-((pyridin-2-ylmethyl)carbamoyl)-1H-pyrrole-2-carboxylate
CID 3236702

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate (CID 3242268) is ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)NCc2cccnc2)c(C)n1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate?
The InChIKey is MUNFWGNWYYOIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-5-23-17(22)15-11(2)14(12(3)20(15)4)16(21)19-10-13-7-6-8-18-9-13/h6-9H,5,10H2,1-4H3,(H,19,21).
What are the key properties of ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-(pyridin-3-ylmethylcarbamoyl)pyrrole-2-carboxylate is sourced from PubChem (CID 3242268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).