4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile

C24H24N6O — CID 145005607

IUPAC4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile
SMILES[H]/N=C/C(=C\N)c1ccc2c(ccn2CC2CC(C)N(C(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C24H24N6O/c1-16-10-18(15-30(16)24(31)19-4-2-17(11-25)3-5-19)14-29-9-8-22-23(29)7-6-21(28-22)20(12-26)13-27/h2-9,12-13,16,18,26H,10,14-15,27H2,1H3/b20-13+,26-12+
InChIKeyFKSHSPLBOVKEKG-MVLQNQASSA-N
MW412.50 g/mol
LogP3.41
Rot. Bonds5

About 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile

4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile (PubChem CID 145005607) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile
PubChem CID145005607
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile
SMILES[H]/N=C/C(=C\N)c1ccc2c(ccn2CC2CC(C)N(C(=O)c3ccc(C#N)cc3)C2)n1
InChIInChI=1S/C24H24N6O/c1-16-10-18(15-30(16)24(31)19-4-2-17(11-25)3-5-19)14-29-9-8-22-23(29)7-6-21(28-22)20(12-26)13-27/h2-9,12-13,16,18,26H,10,14-15,27H2,1H3/b20-13+,26-12+
InChIKeyFKSHSPLBOVKEKG-MVLQNQASSA-N
XLogP3.41
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile with MolForge

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Related Compounds

[(2S)-4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-phenylmethanone
CID 145005720
(Z)-1-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidin-1-yl]-3-[(Z)-prop-1-enyl]hex-3-en-1-one
CID 145005605
4-[3-[(2R)-2-methyl-4-[[5-[(3E)-penta-1,3-dien-3-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]-3-oxopropyl]benzonitrile
CID 145005726
(4-fluorophenyl)-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682755
(4-fluorophenyl)-[2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681779
4-[4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]piperidine-1-carbonyl]benzonitrile
CID 118676670
4-[(2R,4S)-4-amino-2-methylpiperidine-1-carbonyl]benzonitrile
CID 124573728
(2-fluorophenyl)-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118676691
(2-fluorophenyl)-[(2S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118681873
3-[(2R,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 118676675
(2,3-difluorophenyl)-[(2S,4S)-2-methyl-4-[[5-(1H-pyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 118682756
[(Z)-3-amino-2-[1-[[5-methyl-1-(3-phenylpropanoyl)pyrrolidin-3-yl]methyl]benzimidazol-5-yl]prop-2-enylidene]azanium
CID 145005760

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile (CID 145005607) is 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile is [H]/N=C/C(=C\N)c1ccc2c(ccn2CC2CC(C)N(C(=O)c3ccc(C#N)cc3)C2)n1.
What is the InChIKey of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is FKSHSPLBOVKEKG-MVLQNQASSA-N. The full InChI is InChI=1S/C24H24N6O/c1-16-10-18(15-30(16)24(31)19-4-2-17(11-25)3-5-19)14-29-9-8-22-23(29)7-6-21(28-22)20(12-26)13-27/h2-9,12-13,16,18,26H,10,14-15,27H2,1H3/b20-13+,26-12+.
What are the key properties of 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile?
4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 412.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[(E)-1-amino-3-iminoprop-1-en-2-yl]pyrrolo[3,2-b]pyridin-1-yl]methyl]-2-methylpyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 145005607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).