N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid

C57H42F12N8O8 — CID 160965289

About N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid

N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid (PubChem CID 160965289) has the molecular formula C57H42F12N8O8 and a molecular weight of 1194.99 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid
• PubChem CID: 160965289
• Molecular Formula: C57H42F12N8O8
• Molecular Weight: 1194.99 g/mol
• Exact Mass: 1194.29
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid
• SMILES: Cn1ccc2ccc(C(=O)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.Cn1ccc2ccc(C(=O)O)cc21.Cn1ccc2ccc(C(N)=O)cc21.O=C(O)c1ccc2cc[nH]c2c1.O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H13F6N3O2.C10H10N2O.C10H9NO2.C9H3F6NO.C9H7NO2/c1-28-5-4-10-2-3-11(6-15(10)28)16(29)27-17(30)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25;1-12-5-4-7-2-3-8(10(11)13)6-9(7)12;1-11-5-4-7-2-3-8(10(12)13)6-9(7)11;10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;11-9(12)7-2-1-6-3-4-10-8(6)5-7/h2-9H,1H3,(H2,26,27,29,30);2-6H,1H3,(H2,11,13);2-6H,1H3,(H,12,13);1-3H;1-5,10H,(H,11,12)
• InChIKey: SXNQREMAZZPJQD-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 235.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.99
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid (CID 160965289) is N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid is Cn1ccc2ccc(C(=O)NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc21.Cn1ccc2ccc(C(=O)O)cc21.Cn1ccc2ccc(C(N)=O)cc21.O=C(O)c1ccc2cc[nH]c2c1.O=C=Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid?

The InChIKey is SXNQREMAZZPJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6N3O2.C10H10N2O.C10H9NO2.C9H3F6NO.C9H7NO2/c1-28-5-4-10-2-3-11(6-15(10)28)16(29)27-17(30)26-14-8-12(18(20,21)22)7-13(9-14)19(23,24)25;1-12-5-4-7-2-3-8(10(11)13)6-9(7)12;1-11-5-4-7-2-3-8(10(12)13)6-9(7)11;10-8(11,12)5-1-6(9(13,14)15)3-7(2-5)16-4-17;11-9(12)7-2-1-6-3-4-10-8(6)5-7/h2-9H,1H3,(H2,26,27,29,30);2-6H,1H3,(H2,11,13);2-6H,1H3,(H,12,13);1-3H;1-5,10H,(H,11,12).

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid?

N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid has a molecular weight of 1194.99 g/mol, XLogP of 13.89, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-1-methylindole-6-carboxamide;1H-indole-6-carboxylic acid;1-isocyanato-3,5-bis(trifluoromethyl)benzene;1-methylindole-6-carboxamide;1-methylindole-6-carboxylic acid is sourced from PubChem (CID 160965289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).