[3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid

C15H15N3O3 — CID 122525548

IUPAC[3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid
SMILESO=Cc1cnc2[nH]ccc2c1C1=CCCC(NC(=O)O)C1
InChIInChI=1S/C15H15N3O3/c19-8-10-7-17-14-12(4-5-16-14)13(10)9-2-1-3-11(6-9)18-15(20)21/h2,4-5,7-8,11,18H,1,3,6H2,(H,16,17)(H,20,21)
InChIKeyOZZMKXWEQBGYFW-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.58
Rot. Bonds3

About [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid

[3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid (PubChem CID 122525548) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid.

Molecular Properties

Compound Name[3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid
PubChem CID122525548
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name[3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid
SMILESO=Cc1cnc2[nH]ccc2c1C1=CCCC(NC(=O)O)C1
InChIInChI=1S/C15H15N3O3/c19-8-10-7-17-14-12(4-5-16-14)13(10)9-2-1-3-11(6-9)18-15(20)21/h2,4-5,7-8,11,18H,1,3,6H2,(H,16,17)(H,20,21)
InChIKeyOZZMKXWEQBGYFW-UHFFFAOYSA-N
XLogP2.58
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)cyclohexyl]carbamic acid
CID 71258213
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758
[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
CID 140566227
4-[2-tri(propan-2-yl)silylethynyl]-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 168948183
4-(prop-2-enylamino)-1H-pyrrolo[2,3-b]pyridine-5-carbaldehyde
CID 90030871
N-[3-(11-hydroxy-10-oxa-5,7-diaza-11-boratricyclo[7.4.0.02,6]trideca-1,3,6,8,12-pentaen-13-yl)cyclobutyl]benzamide
CID 159389097
(5-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-cyclobutylmethanol
CID 58010144
4-[[(1R,3R)-3-carbamoylcyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291955
(3R)-3-[(5-cyano-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylic acid
CID 155253964
4-(2,3,3a,6,7,7a-hexahydro-1H-inden-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 11665884
carbon dioxide;trans-(1S,3S)-3-[(5-ethyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]cyclohexan-1-ol
CID 160534123
4-[5-[(3E)-3-(dimethylaminomethylidene)pent-4-en-1-ynyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]cyclohex-3-ene-1-carbonitrile
CID 142403691

Frequently Asked Questions

What is the IUPAC name of [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid?
The IUPAC name of [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid (CID 122525548) is [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid.
What is the SMILES notation for [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid?
The canonical SMILES for [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid is O=Cc1cnc2[nH]ccc2c1C1=CCCC(NC(=O)O)C1.
What is the InChIKey of [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid?
The InChIKey is OZZMKXWEQBGYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c19-8-10-7-17-14-12(4-5-16-14)13(10)9-2-1-3-11(6-9)18-15(20)21/h2,4-5,7-8,11,18H,1,3,6H2,(H,16,17)(H,20,21).
What are the key properties of [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid?
[3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid has a molecular weight of 285.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-formyl-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohex-3-en-1-yl]carbamic acid is sourced from PubChem (CID 122525548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).