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

C25H18BrCl2N5O — CID 171343667

IUPACN-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ncccc12)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12
InChIInChI=1S/C25H18BrCl2N5O/c26-18-4-6-23-21(9-18)17(14-33(23)13-15-3-5-19(27)10-22(15)28)12-31-32-24(34)8-16-11-30-25-20(16)2-1-7-29-25/h1-7,9-12,14H,8,13H2,(H,29,30)(H,32,34)/b31-12+
InChIKeyWDFZENFSGQAVFC-KLPHOBTLSA-N
MW555.26 g/mol
LogP6.33
Rot. Bonds6

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

N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide (PubChem CID 171343667) has the molecular formula C25H18BrCl2N5O and a molecular weight of 555.26 g/mol. Its IUPAC name is N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
PubChem CID171343667
Molecular FormulaC25H18BrCl2N5O
Molecular Weight555.26 g/mol
Exact Mass553.01
IUPAC NameN-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
SMILESO=C(Cc1c[nH]c2ncccc12)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12
InChIInChI=1S/C25H18BrCl2N5O/c26-18-4-6-23-21(9-18)17(14-33(23)13-15-3-5-19(27)10-22(15)28)12-31-32-24(34)8-16-11-30-25-20(16)2-1-7-29-25/h1-7,9-12,14H,8,13H2,(H,29,30)(H,32,34)/b31-12+
InChIKeyWDFZENFSGQAVFC-KLPHOBTLSA-N
XLogP6.33
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.26
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 171352191
N-[(E)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide
CID 171356127
(Z)-2-(5-bromo-1H-indol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69375884
2-(5-bromo-1H-indol-3-yl)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)prop-2-enamide
CID 69375887
N-[(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 4918419
6-{(2E)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl}-3-(4-chlorophenyl)[1,2,4]triazolo[4,3-b]pyridazine
CID 135490743
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 135932947

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The IUPAC name of 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) is N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)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-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The canonical SMILES for N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is O=C(Cc1c[nH]c2ncccc12)N/N=C/c1cn(Cc2ccc(Cl)cc2Cl)c2ccc(Br)cc12.
What is the InChIKey of N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
The InChIKey is WDFZENFSGQAVFC-KLPHOBTLSA-N. The full InChI is InChI=1S/C25H18BrCl2N5O/c26-18-4-6-23-21(9-18)17(14-33(23)13-15-3-5-19(27)10-22(15)28)12-31-32-24(34)8-16-11-30-25-20(16)2-1-7-29-25/h1-7,9-12,14H,8,13H2,(H,29,30)(H,32,34)/b31-12+.
What are the key properties of N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide?
N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide has a molecular weight of 555.26 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-bromo-1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)acetamide is sourced from PubChem (CID 171343667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).