1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid

C30H38F3N3O4 — CID 166326615

IUPAC1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)c(C(=O)NC(CN(C)C)c1ccccc1C)c(C)n2C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N3O2.C2HF3O2/c1-19-11-9-10-14-23(19)25(18-30(3)4)29-28(32)27-20(2)31(21-12-7-6-8-13-21)26-16-15-22(33-5)17-24(26)27;3-2(4,5)1(6)7/h9-11,14-17,21,25H,6-8,12-13,18H2,1-5H3,(H,29,32);(H,6,7)
InChIKeyUNLOFDDJHGTUCO-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.44
Rot. Bonds7

About 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid

1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166326615) has the molecular formula C30H38F3N3O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166326615
Molecular FormulaC30H38F3N3O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc2c(c1)c(C(=O)NC(CN(C)C)c1ccccc1C)c(C)n2C1CCCCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H37N3O2.C2HF3O2/c1-19-11-9-10-14-23(19)25(18-30(3)4)29-28(32)27-20(2)31(21-12-7-6-8-13-21)26-16-15-22(33-5)17-24(26)27;3-2(4,5)1(6)7/h9-11,14-17,21,25H,6-8,12-13,18H2,1-5H3,(H,29,32);(H,6,7)
InChIKeyUNLOFDDJHGTUCO-UHFFFAOYSA-N
XLogP6.44
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 166326615) is 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid is COc1ccc2c(c1)c(C(=O)NC(CN(C)C)c1ccccc1C)c(C)n2C1CCCCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UNLOFDDJHGTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2.C2HF3O2/c1-19-11-9-10-14-23(19)25(18-30(3)4)29-28(32)27-20(2)31(21-12-7-6-8-13-21)26-16-15-22(33-5)17-24(26)27;3-2(4,5)1(6)7/h9-11,14-17,21,25H,6-8,12-13,18H2,1-5H3,(H,29,32);(H,6,7).
What are the key properties of 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.65 g/mol, XLogP of 6.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-N-[2-(dimethylamino)-1-(2-methylphenyl)ethyl]-5-methoxy-2-methylindole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166326615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).