N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride

C20H15ClF3N5O — CID 68969149

IUPACN-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cn(-c2ccnc3ccc(C(F)(F)F)cc23)c2ccccc12
InChIInChI=1S/C20H14F3N5O.ClH/c21-20(22,23)11-5-6-15-13(9-11)17(7-8-26-15)28-10-14(18(29)27-19(24)25)12-3-1-2-4-16(12)28;/h1-10H,(H4,24,25,27,29);1H
InChIKeyOJOFZGZBZVWVOS-UHFFFAOYSA-N
MW433.82 g/mol
LogP4.03
Rot. Bonds2

About N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride

N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride (PubChem CID 68969149) has the molecular formula C20H15ClF3N5O and a molecular weight of 433.82 g/mol. Its IUPAC name is N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride
PubChem CID68969149
Molecular FormulaC20H15ClF3N5O
Molecular Weight433.82 g/mol
Exact Mass433.09
IUPAC NameN-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1cn(-c2ccnc3ccc(C(F)(F)F)cc23)c2ccccc12
InChIInChI=1S/C20H14F3N5O.ClH/c21-20(22,23)11-5-6-15-13(9-11)17(7-8-26-15)28-10-14(18(29)27-19(24)25)12-3-1-2-4-16(12)28;/h1-10H,(H4,24,25,27,29);1H
InChIKeyOJOFZGZBZVWVOS-UHFFFAOYSA-N
XLogP4.03
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.82
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride (CID 68969149) is N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1cn(-c2ccnc3ccc(C(F)(F)F)cc23)c2ccccc12.
What is the InChIKey of N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride?
The InChIKey is OJOFZGZBZVWVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O.ClH/c21-20(22,23)11-5-6-15-13(9-11)17(7-8-26-15)28-10-14(18(29)27-19(24)25)12-3-1-2-4-16(12)28;/h1-10H,(H4,24,25,27,29);1H.
What are the key properties of N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride?
N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride has a molecular weight of 433.82 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1-[6-(trifluoromethyl)quinolin-4-yl]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 68969149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).