5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide

C18H16ClN3O — CID 3799259

IUPAC5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-22(2)11-20-18(23)17-16(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)21-17/h3-11,21H,1-2H3/b20-11+
InChIKeyCTIZMUPXJVLOPC-RGVLZGJSSA-N
MW325.80 g/mol
LogP4.22
Rot. Bonds3

About 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide

5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide (PubChem CID 3799259) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide
PubChem CID3799259
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide
SMILESCN(C)/C=N/C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C18H16ClN3O/c1-22(2)11-20-18(23)17-16(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)21-17/h3-11,21H,1-2H3/b20-11+
InChIKeyCTIZMUPXJVLOPC-RGVLZGJSSA-N
XLogP4.22
TPSA48.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide (CID 3799259) is 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide is CN(C)/C=N/C(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide?
The InChIKey is CTIZMUPXJVLOPC-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H16ClN3O/c1-22(2)11-20-18(23)17-16(12-6-4-3-5-7-12)14-10-13(19)8-9-15(14)21-17/h3-11,21H,1-2H3/b20-11+.
What are the key properties of 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide?
5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide has a molecular weight of 325.80 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(dimethylaminomethylidene)-3-phenyl-1H-indole-2-carboxamide is sourced from PubChem (CID 3799259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).