2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide

C27H25Cl2F3N4O — CID 167099232

About 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide

2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide (PubChem CID 167099232) has the molecular formula C27H25Cl2F3N4O and a molecular weight of 549.42 g/mol. Its IUPAC name is 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide
• PubChem CID: 167099232
• Molecular Formula: C27H25Cl2F3N4O
• Molecular Weight: 549.42 g/mol
• Exact Mass: 548.14
• IUPAC Name: 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide
• SMILES: CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)Cc2c[nH]c3cccc(Cl)c23)CC1
• InChI: InChI=1S/C27H25Cl2F3N4O/c1-36(23-13-24(27(30,31)32)35-21-10-5-16(28)12-19(21)23)18-8-6-17(7-9-18)34-25(37)11-15-14-33-22-4-2-3-20(29)26(15)22/h2-5,10,12-14,17-18,33H,6-9,11H2,1H3,(H,34,37)
• InChIKey: CCNDBQYFSXNODS-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.42
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide?

The IUPAC name of 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide (CID 167099232) is 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide.

What is the SMILES notation for 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide?

The canonical SMILES for 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide is CN(c1cc(C(F)(F)F)nc2ccc(Cl)cc12)C1CCC(NC(=O)Cc2c[nH]c3cccc(Cl)c23)CC1.

What is the InChIKey of 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide?

The InChIKey is CCNDBQYFSXNODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2F3N4O/c1-36(23-13-24(27(30,31)32)35-21-10-5-16(28)12-19(21)23)18-8-6-17(7-9-18)34-25(37)11-15-14-33-22-4-2-3-20(29)26(15)22/h2-5,10,12-14,17-18,33H,6-9,11H2,1H3,(H,34,37).

What are the key properties of 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide?

2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide has a molecular weight of 549.42 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-1H-indol-3-yl)-N-[4-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]-methylamino]cyclohexyl]acetamide is sourced from PubChem (CID 167099232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).