3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide

C23H19N5O2 — CID 69375910

IUPAC3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide
SMILESNC(=O)/C(=C\c1c[nH]c2nc(NC(=O)c3cccc(N)c3)ccc12)c1ccccc1
InChIInChI=1S/C23H19N5O2/c24-17-8-4-7-15(11-17)23(30)28-20-10-9-18-16(13-26-22(18)27-20)12-19(21(25)29)14-5-2-1-3-6-14/h1-13H,24H2,(H2,25,29)(H2,26,27,28,30)/b19-12-
InChIKeyAZQHMZAOUVPBCI-UNOMPAQXSA-N
MW397.44 g/mol
LogP3.42
Rot. Bonds5

About 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide

3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide (PubChem CID 69375910) has the molecular formula C23H19N5O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide.

Molecular Properties

Compound Name3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide
PubChem CID69375910
Molecular FormulaC23H19N5O2
Molecular Weight397.44 g/mol
Exact Mass397.15
IUPAC Name3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide
SMILESNC(=O)/C(=C\c1c[nH]c2nc(NC(=O)c3cccc(N)c3)ccc12)c1ccccc1
InChIInChI=1S/C23H19N5O2/c24-17-8-4-7-15(11-17)23(30)28-20-10-9-18-16(13-26-22(18)27-20)12-19(21(25)29)14-5-2-1-3-6-14/h1-13H,24H2,(H2,25,29)(H2,26,27,28,30)/b19-12-
InChIKeyAZQHMZAOUVPBCI-UNOMPAQXSA-N
XLogP3.42
TPSA126.89 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[6-(methylcarbamoylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375311
3-(6-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 73433751
2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375837
(Z)-2-phenyl-3-[6-[[2-(4-thiophen-2-ylphenyl)acetyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69375987
(E)-3-(5-amino-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 18400956
(E)-2-phenyl-3-[6-(propan-2-ylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 18400975
(Z)-2-(3-chloro-4-hydroxyphenyl)-3-[6-[(2-naphthalen-2-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enamide
CID 69377367
3-(5-acetamido-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-phenylprop-2-enamide
CID 69376484
(Z)-2-phenyl-3-[6-[(2-pyridin-3-ylacetyl)amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69377492
2-phenyl-3-[6-(4-sulfamoylanilino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoic acid
CID 69376605
(Z)-3-[6-(benzenesulfonylmethylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enoic acid
CID 69377627
3-[5-[(3-hydroxyphenyl)carbamoylamino]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-phenylprop-2-enamide
CID 69375210

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide?
The IUPAC name of 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide (CID 69375910) is 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide.
What is the SMILES notation for 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide?
The canonical SMILES for 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide is NC(=O)/C(=C\c1c[nH]c2nc(NC(=O)c3cccc(N)c3)ccc12)c1ccccc1.
What is the InChIKey of 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide?
The InChIKey is AZQHMZAOUVPBCI-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H19N5O2/c24-17-8-4-7-15(11-17)23(30)28-20-10-9-18-16(13-26-22(18)27-20)12-19(21(25)29)14-5-2-1-3-6-14/h1-13H,24H2,(H2,25,29)(H2,26,27,28,30)/b19-12-.
What are the key properties of 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide?
3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide has a molecular weight of 397.44 g/mol, XLogP of 3.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[3-[(Z)-3-amino-3-oxo-2-phenylprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]benzamide is sourced from PubChem (CID 69375910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).