N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide

C17H14ClN3O — CID 6878076

IUPACN-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H14ClN3O/c1-11-14-9-13(18)7-8-15(14)20-16(11)17(22)21-19-10-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22)/b19-10+
InChIKeyLVMAAZVSLGNJHV-VXLYETTFSA-N
MW311.77 g/mol
LogP3.89
Rot. Bonds3

About N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide

N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide (PubChem CID 6878076) has the molecular formula C17H14ClN3O and a molecular weight of 311.77 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide
PubChem CID6878076
Molecular FormulaC17H14ClN3O
Molecular Weight311.77 g/mol
Exact Mass311.08
IUPAC NameN-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide
SMILESCc1c(C(=O)N/N=C/c2ccccc2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C17H14ClN3O/c1-11-14-9-13(18)7-8-15(14)20-16(11)17(22)21-19-10-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22)/b19-10+
InChIKeyLVMAAZVSLGNJHV-VXLYETTFSA-N
XLogP3.89
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide?
The IUPAC name of N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide (CID 6878076) is N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide is Cc1c(C(=O)N/N=C/c2ccccc2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide?
The InChIKey is LVMAAZVSLGNJHV-VXLYETTFSA-N. The full InChI is InChI=1S/C17H14ClN3O/c1-11-14-9-13(18)7-8-15(14)20-16(11)17(22)21-19-10-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,21,22)/b19-10+.
What are the key properties of N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide?
N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide has a molecular weight of 311.77 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-5-chloro-3-methyl-1H-indole-2-carboxamide is sourced from PubChem (CID 6878076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).