1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

C57H76ClF3N6O4 — CID 159499914

About 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (PubChem CID 159499914) has the molecular formula C57H76ClF3N6O4 and a molecular weight of 1001.72 g/mol. Its IUPAC name is 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
• PubChem CID: 159499914
• Molecular Formula: C57H76ClF3N6O4
• Molecular Weight: 1001.72 g/mol
• Exact Mass: 1000.56
• IUPAC Name: 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
• SMILES: C.CCNCC1CCN(C(C)(C)Cc2cccc(OC)c2)CC1.COc1cccc(CC(C)(C)N2CCC(CN(CC(F)(F)F)C(=O)c3cc4ccccc4[nH]3)CC2)c1.O=C(Cl)c1cc2ccccc2[nH]1
• InChI: InChI=1S/C28H34F3N3O2.C19H32N2O.C9H6ClNO.CH4/c1-27(2,17-21-7-6-9-23(15-21)36-3)34-13-11-20(12-14-34)18-33(19-28(29,30)31)26(35)25-16-22-8-4-5-10-24(22)32-25;1-5-20-15-16-9-11-21(12-10-16)19(2,3)14-17-7-6-8-18(13-17)22-4;10-9(12)8-5-6-3-1-2-4-7(6)11-8;/h4-10,15-16,20,32H,11-14,17-19H2,1-3H3;6-8,13,16,20H,5,9-12,14-15H2,1-4H3;1-5,11H;1H4
• InChIKey: LZGFPQYWNQCVSQ-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 105.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.72
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

The IUPAC name of 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide (CID 159499914) is 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide.

What is the SMILES notation for 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

The canonical SMILES for 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is C.CCNCC1CCN(C(C)(C)Cc2cccc(OC)c2)CC1.COc1cccc(CC(C)(C)N2CCC(CN(CC(F)(F)F)C(=O)c3cc4ccccc4[nH]3)CC2)c1.O=C(Cl)c1cc2ccccc2[nH]1.

What is the InChIKey of 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

The InChIKey is LZGFPQYWNQCVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N3O2.C19H32N2O.C9H6ClNO.CH4/c1-27(2,17-21-7-6-9-23(15-21)36-3)34-13-11-20(12-14-34)18-33(19-28(29,30)31)26(35)25-16-22-8-4-5-10-24(22)32-25;1-5-20-15-16-9-11-21(12-10-16)19(2,3)14-17-7-6-8-18(13-17)22-4;10-9(12)8-5-6-3-1-2-4-7(6)11-8;/h4-10,15-16,20,32H,11-14,17-19H2,1-3H3;6-8,13,16,20H,5,9-12,14-15H2,1-4H3;1-5,11H;1H4.

What are the key properties of 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide?

1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide has a molecular weight of 1001.72 g/mol, XLogP of 12.44, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-indole-2-carbonyl chloride;methane;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]ethanamine;N-[[1-[1-(3-methoxyphenyl)-2-methylpropan-2-yl]piperidin-4-yl]methyl]-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide is sourced from PubChem (CID 159499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).