1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride

C17H16Cl2N4O — CID 22097790

IUPAC1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C17H15ClN4O.ClH/c18-13-6-7-14-12(8-13)9-15(16(23)21-17(19)20)22(14)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H4,19,20,21,23);1H
InChIKeyOXSUJBOSYQZORC-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.18
Rot. Bonds3

About 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride

1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride (PubChem CID 22097790) has the molecular formula C17H16Cl2N4O and a molecular weight of 363.25 g/mol. Its IUPAC name is 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride
PubChem CID22097790
Molecular FormulaC17H16Cl2N4O
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Name1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C17H15ClN4O.ClH/c18-13-6-7-14-12(8-13)9-15(16(23)21-17(19)20)22(14)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H4,19,20,21,23);1H
InChIKeyOXSUJBOSYQZORC-UHFFFAOYSA-N
XLogP3.18
TPSA86.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride?
The IUPAC name of 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride (CID 22097790) is 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride?
The canonical SMILES for 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1cc2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride?
The InChIKey is OXSUJBOSYQZORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O.ClH/c18-13-6-7-14-12(8-13)9-15(16(23)21-17(19)20)22(14)10-11-4-2-1-3-5-11;/h1-9H,10H2,(H4,19,20,21,23);1H.
What are the key properties of 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride?
1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride has a molecular weight of 363.25 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-N-(diaminomethylidene)indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 22097790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).