N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

C25H18BrClN4O — CID 56834931

IUPACN-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESO=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H18BrClN4O/c26-18-7-10-24-21(11-18)17(15-31(24)14-16-5-8-19(27)9-6-16)12-29-30-25(32)22-13-28-23-4-2-1-3-20(22)23/h1-13,15,28H,14H2,(H,30,32)/b29-12-
InChIKeyAYLXSUPKGMPPSH-ULPWCQAASA-N
MW505.80 g/mol
LogP6.35
Rot. Bonds5

About N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide

N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (PubChem CID 56834931) has the molecular formula C25H18BrClN4O and a molecular weight of 505.80 g/mol. Its IUPAC name is N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
PubChem CID56834931
Molecular FormulaC25H18BrClN4O
Molecular Weight505.80 g/mol
Exact Mass504.04
IUPAC NameN-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide
SMILESO=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12)c1c[nH]c2ccccc12
InChIInChI=1S/C25H18BrClN4O/c26-18-7-10-24-21(11-18)17(15-31(24)14-16-5-8-19(27)9-6-16)12-29-30-25(32)22-13-28-23-4-2-1-3-20(22)23/h1-13,15,28H,14H2,(H,30,32)/b29-12-
InChIKeyAYLXSUPKGMPPSH-ULPWCQAASA-N
XLogP6.35
TPSA62.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.80
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The IUPAC name of N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide (CID 56834931) is N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide.
What is the SMILES notation for N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The canonical SMILES for N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is O=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccc(Br)cc12)c1c[nH]c2ccccc12.
What is the InChIKey of N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
The InChIKey is AYLXSUPKGMPPSH-ULPWCQAASA-N. The full InChI is InChI=1S/C25H18BrClN4O/c26-18-7-10-24-21(11-18)17(15-31(24)14-16-5-8-19(27)9-6-16)12-29-30-25(32)22-13-28-23-4-2-1-3-20(22)23/h1-13,15,28H,14H2,(H,30,32)/b29-12-.
What are the key properties of N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide?
N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide has a molecular weight of 505.80 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-1H-indole-3-carboxamide is sourced from PubChem (CID 56834931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).