N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

C26H19BrN6O — CID 171352191

IUPACN-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESN#Cc1ccc(Cn2cc(/C=N/NC(=O)Cc3c[nH]c4ncccc34)c3cc(Br)ccc32)cc1
InChIInChI=1S/C26H19BrN6O/c27-21-7-8-24-23(11-21)20(16-33(24)15-18-5-3-17(12-28)4-6-18)14-31-32-25(34)10-19-13-30-26-22(19)2-1-9-29-26/h1-9,11,13-14,16H,10,15H2,(H,29,30)(H,32,34)/b31-14+
InChIKeyIHVZMJVKSGXTAF-XAZZYMPDSA-N
MW511.38 g/mol
LogP4.89
Rot. Bonds6

About N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide

N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (PubChem CID 171352191) has the molecular formula C26H19BrN6O and a molecular weight of 511.38 g/mol. Its IUPAC name is N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
PubChem CID171352191
Molecular FormulaC26H19BrN6O
Molecular Weight511.38 g/mol
Exact Mass510.08
IUPAC NameN-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESN#Cc1ccc(Cn2cc(/C=N/NC(=O)Cc3c[nH]c4ncccc34)c3cc(Br)ccc32)cc1
InChIInChI=1S/C26H19BrN6O/c27-21-7-8-24-23(11-21)20(16-33(24)15-18-5-3-17(12-28)4-6-18)14-31-32-25(34)10-19-13-30-26-22(19)2-1-9-29-26/h1-9,11,13-14,16H,10,15H2,(H,29,30)(H,32,34)/b31-14+
InChIKeyIHVZMJVKSGXTAF-XAZZYMPDSA-N
XLogP4.89
TPSA98.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.38
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 171343667
N-[[4-(aminomethyl)phenyl]methyl]-2-(5-bromo-1H-indol-3-yl)-1,8-naphthyridine-4-carboxamide
CID 18729890
5-Bromo-3-(2-cyclohexylpyrazolo[3,4-d]pyrimidin-4-yl)-1,3-dihydroindol-2-one
CID 24880056
5-Bromo-3-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-4-yl)-1,3-dihydroindol-2-one
CID 24880329
(E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 25019962
(E)-N-[(2S)-1-amino-3-phenylpropan-2-yl]-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 25019963
(E)-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 25019964
(E)-N-benzyl-2-(5-bromo-1-methylindol-3-yl)-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 25020021
(E)-2-(5-bromo-1-methylindol-3-yl)-N-[2-(dimethylamino)ethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
CID 25020022
5-Bromo-3-[6-[3-(dimethylamino)propylamino]-2-(2-methylpropyl)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
CID 59023161
5-Bromo-3-[2-propyl-6-(2-pyridin-2-ylethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
CID 59023165
5-Bromo-3-[2-propyl-6-(pyridin-3-ylmethylamino)pyrazolo[3,4-d]pyrimidin-4-yl]-1,3-dihydroindol-2-one
CID 59023197

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The IUPAC name of N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (CID 171352191) is N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.
What is the SMILES notation for N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The canonical SMILES for N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is N#Cc1ccc(Cn2cc(/C=N/NC(=O)Cc3c[nH]c4ncccc34)c3cc(Br)ccc32)cc1.
What is the InChIKey of N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The InChIKey is IHVZMJVKSGXTAF-XAZZYMPDSA-N. The full InChI is InChI=1S/C26H19BrN6O/c27-21-7-8-24-23(11-21)20(16-33(24)15-18-5-3-17(12-28)4-6-18)14-31-32-25(34)10-19-13-30-26-22(19)2-1-9-29-26/h1-9,11,13-14,16H,10,15H2,(H,29,30)(H,32,34)/b31-14+.
What are the key properties of N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide has a molecular weight of 511.38 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-1-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 171352191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).