2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride

C52H39ClF6N10O2 — CID 158904085

IUPAC2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride
SMILESCl.Cn1c(C(F)F)cc2cc(C#N)ccc21.Cn1c(C=O)cc2cc(C#N)ccc21.N#Cc1ccc2[nH]c(C(F)F)cc2c1.N#Cc1ccc2[nH]c(C=O)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1
InChIInChI=1S/C11H8F2N2.C11H8N2O.C10H10F2N2.C10H6F2N2.C10H6N2O.ClH/c1-15-9-3-2-7(6-14)4-8(9)5-10(15)11(12)13;1-13-10(7-14)5-9-4-8(6-12)2-3-11(9)13;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;11-5-7-1-2-10-8(3-7)4-9(6-13)12-10;/h2-5,11H,1H3;2-5,7H,1H3;1-4,10,14H,5,13H2;1-4,10,14H;1-4,6,12H;1H
InChIKeyYVFMUXREXZZKCP-UHFFFAOYSA-N
MW985.39 g/mol
LogP12.67
Rot. Bonds6

About 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride

2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride (PubChem CID 158904085) has the molecular formula C52H39ClF6N10O2 and a molecular weight of 985.39 g/mol. Its IUPAC name is 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride
PubChem CID158904085
Molecular FormulaC52H39ClF6N10O2
Molecular Weight985.39 g/mol
Exact Mass984.29
IUPAC Name2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride
SMILESCl.Cn1c(C(F)F)cc2cc(C#N)ccc21.Cn1c(C=O)cc2cc(C#N)ccc21.N#Cc1ccc2[nH]c(C(F)F)cc2c1.N#Cc1ccc2[nH]c(C=O)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1
InChIInChI=1S/C11H8F2N2.C11H8N2O.C10H10F2N2.C10H6F2N2.C10H6N2O.ClH/c1-15-9-3-2-7(6-14)4-8(9)5-10(15)11(12)13;1-13-10(7-14)5-9-4-8(6-12)2-3-11(9)13;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;11-5-7-1-2-10-8(3-7)4-9(6-13)12-10;/h2-5,11H,1H3;2-5,7H,1H3;1-4,10,14H,5,13H2;1-4,10,14H;1-4,6,12H;1H
InChIKeyYVFMUXREXZZKCP-UHFFFAOYSA-N
XLogP12.67
TPSA212.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.39
LogP ≤ 512.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride?
The IUPAC name of 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride (CID 158904085) is 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride.
What is the SMILES notation for 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride?
The canonical SMILES for 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride is Cl.Cn1c(C(F)F)cc2cc(C#N)ccc21.Cn1c(C=O)cc2cc(C#N)ccc21.N#Cc1ccc2[nH]c(C(F)F)cc2c1.N#Cc1ccc2[nH]c(C=O)cc2c1.NCc1ccc2[nH]c(C(F)F)cc2c1.
What is the InChIKey of 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride?
The InChIKey is YVFMUXREXZZKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2.C11H8N2O.C10H10F2N2.C10H6F2N2.C10H6N2O.ClH/c1-15-9-3-2-7(6-14)4-8(9)5-10(15)11(12)13;1-13-10(7-14)5-9-4-8(6-12)2-3-11(9)13;2*11-10(12)9-4-7-3-6(5-13)1-2-8(7)14-9;11-5-7-1-2-10-8(3-7)4-9(6-13)12-10;/h2-5,11H,1H3;2-5,7H,1H3;1-4,10,14H,5,13H2;1-4,10,14H;1-4,6,12H;1H.
What are the key properties of 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride?
2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride has a molecular weight of 985.39 g/mol, XLogP of 12.67, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1H-indole-5-carbonitrile;[2-(difluoromethyl)-1H-indol-5-yl]methanamine;2-(difluoromethyl)-1-methylindole-5-carbonitrile;2-formyl-1H-indole-5-carbonitrile;2-formyl-1-methylindole-5-carbonitrile;hydrochloride is sourced from PubChem (CID 158904085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).