(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C19H22N2O3 — CID 146039950

IUPAC(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C19H22N2O3/c1-3-19(18(23)24)10-12-8-9-16(19)21(12)17(22)14-11-20(2)15-7-5-4-6-13(14)15/h4-7,11-12,16H,3,8-10H2,1-2H3,(H,23,24)/t12-,16+,19+/m0/s1
InChIKeyPUGDBWMWXJSTHK-JOKNJTHLSA-N
MW326.40 g/mol
LogP3.04
Rot. Bonds3

About (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 146039950) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID146039950
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cn(C)c2ccccc12
InChIInChI=1S/C19H22N2O3/c1-3-19(18(23)24)10-12-8-9-16(19)21(12)17(22)14-11-20(2)15-7-5-4-6-13(14)15/h4-7,11-12,16H,3,8-10H2,1-2H3,(H,23,24)/t12-,16+,19+/m0/s1
InChIKeyPUGDBWMWXJSTHK-JOKNJTHLSA-N
XLogP3.04
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,4S)-2-ethyl-7-(6-methylpyrazolo[1,5-a]pyridine-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146044355
(1R,2R,4S)-7-(2,3-dichlorobenzoyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146041694
[3-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-(1-methylindol-3-yl)methanone
CID 171512062
(1R,2R,4S)-2-benzyl-7-(3-fluoro-2-methoxybenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045233
(1R,2R,4S)-7-(2-benzyl-1,3-thiazole-4-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039170
(1R,2R,4S)-2-benzyl-7-(3-methylimidazole-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 154923354
(1R,2R,4S)-2-ethyl-7-[5-(methoxymethyl)furan-2-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146039549
(1R,2R,4S)-2-benzyl-7-(4-methoxy-2-methylbenzoyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146046473
(3,4-dihydroxypyrrolidin-1-yl)-(1-methylindol-3-yl)methanone
CID 106671237
(1R,2R,4S)-2-ethyl-7-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 146045990
(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
CID 163333459
1-(1-methylindole-3-carbonyl)cyclopropane-1-carboxylic acid
CID 116920986

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 146039950) is (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1cn(C)c2ccccc12.
What is the InChIKey of (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PUGDBWMWXJSTHK-JOKNJTHLSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-3-19(18(23)24)10-12-8-9-16(19)21(12)17(22)14-11-20(2)15-7-5-4-6-13(14)15/h4-7,11-12,16H,3,8-10H2,1-2H3,(H,23,24)/t12-,16+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-ethyl-7-(1-methylindole-3-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 146039950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).