4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid

C18H23N3O3 — CID 120530192

IUPAC4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)Cc2c[nH]c3ncccc23)(C(=O)O)CC1
InChIInChI=1S/C18H23N3O3/c1-2-12-5-7-18(8-6-12,17(23)24)21-15(22)10-13-11-20-16-14(13)4-3-9-19-16/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyROORQLHOCBUDPD-UHFFFAOYSA-N
MW329.40 g/mol
LogP2.65
Rot. Bonds5

About 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 120530192) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID120530192
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(NC(=O)Cc2c[nH]c3ncccc23)(C(=O)O)CC1
InChIInChI=1S/C18H23N3O3/c1-2-12-5-7-18(8-6-12,17(23)24)21-15(22)10-13-11-20-16-14(13)4-3-9-19-16/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyROORQLHOCBUDPD-UHFFFAOYSA-N
XLogP2.65
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-[(1R,5S)-1-(hydroxymethyl)-3,3,5-trimethylcyclohexyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 99777629
N-cyclohexyl-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 53014081
N-(2-methylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120602247
3-methyl-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529395
N-(3-methylpiperidin-4-yl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120554411
4-ethyl-1-[(6-methylpyridine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43341548
N-(piperidin-3-ylmethyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 119462262
N-(2-amino-2-ethylbutyl)-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 119641820
4-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]pentanoic acid
CID 120535022
4-ethyl-1-[(2-methylpyridine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 106752502
2-methyl-1-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 66412215
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 120947063

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid (CID 120530192) is 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid is CCC1CCC(NC(=O)Cc2c[nH]c3ncccc23)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ROORQLHOCBUDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c1-2-12-5-7-18(8-6-12,17(23)24)21-15(22)10-13-11-20-16-14(13)4-3-9-19-16/h3-4,9,11-12H,2,5-8,10H2,1H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 2.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120530192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).