2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid

C18H22N2O3 — CID 70536821

IUPAC2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid
SMILESCCc1cc2n(c1C(=O)c1cccn1C)CCCCC2C(=O)O
InChIInChI=1S/C18H22N2O3/c1-3-12-11-15-13(18(22)23)7-4-5-10-20(15)16(12)17(21)14-8-6-9-19(14)2/h6,8-9,11,13H,3-5,7,10H2,1-2H3,(H,22,23)
InChIKeyBCZDWEUFKYZJIU-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.97
Rot. Bonds4

About 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid

2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid (PubChem CID 70536821) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid
PubChem CID70536821
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid
SMILESCCc1cc2n(c1C(=O)c1cccn1C)CCCCC2C(=O)O
InChIInChI=1S/C18H22N2O3/c1-3-12-11-15-13(18(22)23)7-4-5-10-20(15)16(12)17(21)14-8-6-9-19(14)2/h6,8-9,11,13H,3-5,7,10H2,1-2H3,(H,22,23)
InChIKeyBCZDWEUFKYZJIU-UHFFFAOYSA-N
XLogP2.97
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid with MolForge

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Related Compounds

(2R)-1-(1-methylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 28741403
2-[1-(1-methylpyrrole-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899755
6-methyl-5-(1-methyl-5-propoxypyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CID 70410413
potassium 5-(1-methylpyrrole-2-carbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 86735808
2-(2-ethylazepan-1-yl)-1-(1-methylpyrrol-2-yl)ethanone
CID 112692580
1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
(1-methylpyrrol-2-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 97084722
3-cyclohexyl-1-(1-methylpyrrol-2-yl)propan-1-one
CID 163213475
1-(1-methylpyrrol-2-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 61242976
1-cyclopentyl-3-[2-(1-methylpyrrol-2-yl)-2-oxoethyl]imidazolidine-2,4,5-trione
CID 31394641
(2S)-1-(1-propylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 66264545
1-(1-propylpyrrole-2-carbonyl)piperidine-2-carboxylic acid
CID 43639021

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid?
The IUPAC name of 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid (CID 70536821) is 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid?
The canonical SMILES for 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid is CCc1cc2n(c1C(=O)c1cccn1C)CCCCC2C(=O)O.
What is the InChIKey of 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid?
The InChIKey is BCZDWEUFKYZJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-12-11-15-13(18(22)23)7-4-5-10-20(15)16(12)17(21)14-8-6-9-19(14)2/h6,8-9,11,13H,3-5,7,10H2,1-2H3,(H,22,23).
What are the key properties of 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid?
2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(1-methylpyrrole-2-carbonyl)-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-9-carboxylic acid is sourced from PubChem (CID 70536821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).