3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine

C69H49BrF12N14S2 — CID 162111063

About 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine

3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine (PubChem CID 162111063) has the molecular formula C69H49BrF12N14S2 and a molecular weight of 1446.26 g/mol. Its IUPAC name is 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine.

Molecular Properties

• Compound Name: 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine
• PubChem CID: 162111063
• Molecular Formula: C69H49BrF12N14S2
• Molecular Weight: 1446.26 g/mol
• Exact Mass: 1444.27
• IUPAC Name: 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine
• SMILES: CSC(=S)N1CCc2cc(C#N)ccc21.N#Cc1ccc2[nH]ccc2c1.N#Cc1ccc2c(c1)CCN2.N#Cc1ccc2c(c1)CCN2C(F)(F)F.N#Cc1ccc2c(c1)c(Br)cn2C(F)(F)F.N#Cc1ccc2c(ccn2C(F)(F)F)c1.NCc1ccc2c(ccn2C(F)(F)F)c1
• InChI: InChI=1S/C11H10N2S2.C10H4BrF3N2.C10H9F3N2.C10H7F3N2.C10H5F3N2.C9H8N2.C9H6N2/c1-15-11(14)13-5-4-9-6-8(7-12)2-3-10(9)13;11-8-5-16(10(12,13)14)9-2-1-6(4-15)3-7(8)9;3*11-10(12,13)15-4-3-8-5-7(6-14)1-2-9(8)15;2*10-6-7-1-2-9-8(5-7)3-4-11-9/h2-3,6H,4-5H2,1H3;1-3,5H;1-5H,6,14H2;1-2,5H,3-4H2;1-5H;1-2,5,11H,3-4H2;1-5,11H
• InChIKey: ZGDSWKGKIVDCHQ-UHFFFAOYSA-N
• XLogP: 17.89
• TPSA: 217.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 1
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.26
LogP ≤ 5	17.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine?

The IUPAC name of 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine (CID 162111063) is 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine.

What is the SMILES notation for 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine?

The canonical SMILES for 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine is CSC(=S)N1CCc2cc(C#N)ccc21.N#Cc1ccc2[nH]ccc2c1.N#Cc1ccc2c(c1)CCN2.N#Cc1ccc2c(c1)CCN2C(F)(F)F.N#Cc1ccc2c(c1)c(Br)cn2C(F)(F)F.N#Cc1ccc2c(ccn2C(F)(F)F)c1.NCc1ccc2c(ccn2C(F)(F)F)c1.

What is the InChIKey of 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine?

The InChIKey is ZGDSWKGKIVDCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2S2.C10H4BrF3N2.C10H9F3N2.C10H7F3N2.C10H5F3N2.C9H8N2.C9H6N2/c1-15-11(14)13-5-4-9-6-8(7-12)2-3-10(9)13;11-8-5-16(10(12,13)14)9-2-1-6(4-15)3-7(8)9;3*11-10(12,13)15-4-3-8-5-7(6-14)1-2-9(8)15;2*10-6-7-1-2-9-8(5-7)3-4-11-9/h2-3,6H,4-5H2,1H3;1-3,5H;1-5H,6,14H2;1-2,5H,3-4H2;1-5H;1-2,5,11H,3-4H2;1-5,11H.

What are the key properties of 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine?

3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine has a molecular weight of 1446.26 g/mol, XLogP of 17.89, 1 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(trifluoromethyl)indole-5-carbonitrile;2,3-dihydro-1H-indole-5-carbonitrile;1H-indole-5-carbonitrile;methyl 5-cyano-2,3-dihydroindole-1-carbodithioate;1-(trifluoromethyl)-2,3-dihydroindole-5-carbonitrile;1-(trifluoromethyl)indole-5-carbonitrile;[1-(trifluoromethyl)indol-5-yl]methanamine is sourced from PubChem (CID 162111063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).