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

C87H71Br2F15N16S2 — CID 158984496

IUPAC3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine
SMILESCC1Cc2cc(C#N)ccc2N1.CSC(=S)N1c2ccc(C#N)cc2CC1C.Cc1c(Br)c2cc(C#N)ccc2n1C(F)(F)F.Cc1c(Br)c2cc(CN)ccc2n1C(F)(F)F.Cc1cc2cc(C#N)ccc2[nH]1.Cc1cc2cc(C#N)ccc2n1C(F)(F)F.Cc1cc2cc(C#N)ccc2n1C(F)(F)F.Cc1cc2cc(CN)ccc2n1C(F)(F)F
InChIInChI=1S/C12H12N2S2.C11H10BrF3N2.C11H6BrF3N2.C11H11F3N2.2C11H7F3N2.C10H10N2.C10H8N2/c1-8-5-10-6-9(7-13)3-4-11(10)14(8)12(15)16-2;2*1-6-10(12)8-4-7(5-16)2-3-9(8)17(6)11(13,14)15;3*1-7-4-9-5-8(6-15)2-3-10(9)16(7)11(12,13)14;2*1-7-4-9-5-8(6-11)2-3-10(9)12-7/h3-4,6,8H,5H2,1-2H3;2-4H,5,16H2,1H3;2-4H,1H3;2-5H,6,15H2,1H3;2*2-5H,1H3;2-3,5,7,12H,4H2,1H3;2-5,12H,1H3
InChIKeyJPKFCWWWPQDRFF-UHFFFAOYSA-N
MW1849.55 g/mol
LogP24.41
Rot. Bonds2

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

3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine (PubChem CID 158984496) has the molecular formula C87H71Br2F15N16S2 and a molecular weight of 1849.55 g/mol. Its IUPAC name is 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine.

Molecular Properties

Compound Name3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine
PubChem CID158984496
Molecular FormulaC87H71Br2F15N16S2
Molecular Weight1849.55 g/mol
Exact Mass1846.36
IUPAC Name3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine
SMILESCC1Cc2cc(C#N)ccc2N1.CSC(=S)N1c2ccc(C#N)cc2CC1C.Cc1c(Br)c2cc(C#N)ccc2n1C(F)(F)F.Cc1c(Br)c2cc(CN)ccc2n1C(F)(F)F.Cc1cc2cc(C#N)ccc2[nH]1.Cc1cc2cc(C#N)ccc2n1C(F)(F)F.Cc1cc2cc(C#N)ccc2n1C(F)(F)F.Cc1cc2cc(CN)ccc2n1C(F)(F)F
InChIInChI=1S/C12H12N2S2.C11H10BrF3N2.C11H6BrF3N2.C11H11F3N2.2C11H7F3N2.C10H10N2.C10H8N2/c1-8-5-10-6-9(7-13)3-4-11(10)14(8)12(15)16-2;2*1-6-10(12)8-4-7(5-16)2-3-9(8)17(6)11(13,14)15;3*1-7-4-9-5-8(6-15)2-3-10(9)16(7)11(12,13)14;2*1-7-4-9-5-8(6-11)2-3-10(9)12-7/h3-4,6,8H,5H2,1-2H3;2-4H,5,16H2,1H3;2-4H,1H3;2-5H,6,15H2,1H3;2*2-5H,1H3;2-3,5,7,12H,4H2,1H3;2-5,12H,1H3
InChIKeyJPKFCWWWPQDRFF-UHFFFAOYSA-N
XLogP24.41
TPSA250.49 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds2
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001849.55
LogP ≤ 524.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Related Compounds

1-methyl-2-(trifluoromethyl)indole-5-carbonitrile;1-[1-methyl-2-(trifluoromethyl)indol-5-yl]ethanamine;2-(trifluoromethyl)-1H-indole-5-carbonitrile;1-[2-(trifluoromethyl)-1H-indol-5-yl]ethanamine;dihydrochloride
CID 162104807
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
4-(4-bromophenyl)benzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzonitrile
CID 158210086
4-bromobenzonitrile;3-(9H-carbazol-3-yl)-9-phenylcarbazole;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzonitrile
CID 160415621
6-bromo-N-butyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-bromo-N-(cyclohexylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-bromo-N-(cyclopenta-1,3-dien-1-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-bromo-1-(2,5-dimethylpyrrol-1-yl)-2,3,4,9-tetrahydro-1H-carbazole;6-bromo-N-methyl-N-(1-phenylethenyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine;6-methyl-1-methylidene-2,3,4,9-tetrahydrocarbazole
CID 161678578
2,3,7,8,12,13,17,18-Octabromo-5,10,15,20-tetrakis(9-ethylcarbazol-3-yl)-21,23-dihydroporphyrin
CID 101411549

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine?
The IUPAC name of 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine (CID 158984496) is 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine.
What is the SMILES notation for 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine?
The canonical SMILES for 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine is CC1Cc2cc(C#N)ccc2N1.CSC(=S)N1c2ccc(C#N)cc2CC1C.Cc1c(Br)c2cc(C#N)ccc2n1C(F)(F)F.Cc1c(Br)c2cc(CN)ccc2n1C(F)(F)F.Cc1cc2cc(C#N)ccc2[nH]1.Cc1cc2cc(C#N)ccc2n1C(F)(F)F.Cc1cc2cc(C#N)ccc2n1C(F)(F)F.Cc1cc2cc(CN)ccc2n1C(F)(F)F.
What is the InChIKey of 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine?
The InChIKey is JPKFCWWWPQDRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2.C11H10BrF3N2.C11H6BrF3N2.C11H11F3N2.2C11H7F3N2.C10H10N2.C10H8N2/c1-8-5-10-6-9(7-13)3-4-11(10)14(8)12(15)16-2;2*1-6-10(12)8-4-7(5-16)2-3-9(8)17(6)11(13,14)15;3*1-7-4-9-5-8(6-15)2-3-10(9)16(7)11(12,13)14;2*1-7-4-9-5-8(6-11)2-3-10(9)12-7/h3-4,6,8H,5H2,1-2H3;2-4H,5,16H2,1H3;2-4H,1H3;2-5H,6,15H2,1H3;2*2-5H,1H3;2-3,5,7,12H,4H2,1H3;2-5,12H,1H3.
What are the key properties of 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine?
3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine has a molecular weight of 1849.55 g/mol, XLogP of 24.41, 2 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-1-(trifluoromethyl)indole-5-carbonitrile;[3-bromo-2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine;methyl 5-cyano-2-methyl-2,3-dihydroindole-1-carbodithioate;2-methyl-2,3-dihydro-1H-indole-5-carbonitrile;2-methyl-1H-indole-5-carbonitrile;bis(2-methyl-1-(trifluoromethyl)indole-5-carbonitrile);[2-methyl-1-(trifluoromethyl)indol-5-yl]methanamine is sourced from PubChem (CID 158984496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).