[1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol

C18H23N5O — CID 143922580

IUPAC[1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol
SMILESC=C(N)/N=C(\C=C/C)c1c[nH]c2nccc(N3CCCC3CO)c12
InChIInChI=1S/C18H23N5O/c1-3-5-15(22-12(2)19)14-10-21-18-17(14)16(7-8-20-18)23-9-4-6-13(23)11-24/h3,5,7-8,10,13,24H,2,4,6,9,11,19H2,1H3,(H,20,21)/b5-3-,22-15+
InChIKeyCTUHFZATMKZSJG-UFZKPSFRSA-N
MW325.42 g/mol
LogP2.32
Rot. Bonds5

About [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol

[1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 143922580) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID143922580
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name[1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol
SMILESC=C(N)/N=C(\C=C/C)c1c[nH]c2nccc(N3CCCC3CO)c12
InChIInChI=1S/C18H23N5O/c1-3-5-15(22-12(2)19)14-10-21-18-17(14)16(7-8-20-18)23-9-4-6-13(23)11-24/h3,5,7-8,10,13,24H,2,4,6,9,11,19H2,1H3,(H,20,21)/b5-3-,22-15+
InChIKeyCTUHFZATMKZSJG-UFZKPSFRSA-N
XLogP2.32
TPSA90.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 143922522
[(2R)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-2-yl]methanol
CID 175782254
[1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 62770947
[(2S)-1-[3-(2-aminopyrimidin-4-yl)-5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol
CID 58395918
2-[1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]propan-2-ol
CID 75090822
2-amino-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 115545034
(1-quinolin-4-ylpiperidin-2-yl)methanol
CID 61339741
[1-(6,7-diethoxyquinolin-4-yl)pyrrolidin-2-yl]methanol
CID 75512282
N'-hydroxy-2-[2-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzenecarboximidamide
CID 76938795
3-chloro-N'-hydroxy-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyridine-4-carboximidamide
CID 137006825
4-[2-(hydroxymethyl)azepan-1-yl]pyridine-2-carbothioamide
CID 116634846
(1-pyridazin-3-ylpyrrolidin-2-yl)methanol
CID 62482647

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol (CID 143922580) is [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol is C=C(N)/N=C(\C=C/C)c1c[nH]c2nccc(N3CCCC3CO)c12.
What is the InChIKey of [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is CTUHFZATMKZSJG-UFZKPSFRSA-N. The full InChI is InChI=1S/C18H23N5O/c1-3-5-15(22-12(2)19)14-10-21-18-17(14)16(7-8-20-18)23-9-4-6-13(23)11-24/h3,5,7-8,10,13,24H,2,4,6,9,11,19H2,1H3,(H,20,21)/b5-3-,22-15+.
What are the key properties of [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol?
[1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 325.42 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 143922580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).