3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine

C20H21N5 — CID 143922522

IUPAC3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC=C(N)/N=C(\C=C/C)c1c[nH]c2nccc(N(C)c3ccccc3)c12
InChIInChI=1S/C20H21N5/c1-4-8-17(24-14(2)21)16-13-23-20-19(16)18(11-12-22-20)25(3)15-9-6-5-7-10-15/h4-13H,2,21H2,1,3H3,(H,22,23)/b8-4-,24-17+
InChIKeyKBQBLQMDYUKRNZ-NERFCKSBSA-N
MW331.42 g/mol
LogP4.13
Rot. Bonds5

About 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine

3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine (PubChem CID 143922522) has the molecular formula C20H21N5 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine.

Molecular Properties

Compound Name3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine
PubChem CID143922522
Molecular FormulaC20H21N5
Molecular Weight331.42 g/mol
Exact Mass331.18
IUPAC Name3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine
SMILESC=C(N)/N=C(\C=C/C)c1c[nH]c2nccc(N(C)c3ccccc3)c12
InChIInChI=1S/C20H21N5/c1-4-8-17(24-14(2)21)16-13-23-20-19(16)18(11-12-22-20)25(3)15-9-6-5-7-10-15/h4-13H,2,21H2,1,3H3,(H,22,23)/b8-4-,24-17+
InChIKeyKBQBLQMDYUKRNZ-NERFCKSBSA-N
XLogP4.13
TPSA70.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
The IUPAC name of 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) is 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine.
What is the SMILES notation for 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
The canonical SMILES for 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine is C=C(N)/N=C(\C=C/C)c1c[nH]c2nccc(N(C)c3ccccc3)c12.
What is the InChIKey of 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
The InChIKey is KBQBLQMDYUKRNZ-NERFCKSBSA-N. The full InChI is InChI=1S/C20H21N5/c1-4-8-17(24-14(2)21)16-13-23-20-19(16)18(11-12-22-20)25(3)15-9-6-5-7-10-15/h4-13H,2,21H2,1,3H3,(H,22,23)/b8-4-,24-17+.
What are the key properties of 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine?
3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine has a molecular weight of 331.42 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-(1-aminoethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-N-methyl-N-phenyl-1H-pyrrolo[2,3-b]pyridin-4-amine is sourced from PubChem (CID 143922522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).