1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide

C26H21ClF4N2O2 — CID 170073824

About 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide

1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide (PubChem CID 170073824) has the molecular formula C26H21ClF4N2O2 and a molecular weight of 504.91 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide
• PubChem CID: 170073824
• Molecular Formula: C26H21ClF4N2O2
• Molecular Weight: 504.91 g/mol
• Exact Mass: 504.12
• IUPAC Name: 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide
• SMILES: C[C@H](NC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C)c1c(F)cc(F)cc1F
• InChI: InChI=1S/C26H21ClF4N2O2/c1-13(23-20(30)10-15(28)11-21(23)31)32-24(34)14-7-8-17-22(9-14)33(25(35)26(17,2)3)12-16-18(27)5-4-6-19(16)29/h4-11,13H,12H2,1-3H3,(H,32,34)/t13-/m0/s1
• InChIKey: QPWWGWCFNXAGCU-ZDUSSCGKSA-N
• XLogP: 6.21
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.91
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide?

The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide (CID 170073824) is 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide.

What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide?

The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)C2(C)C)c1c(F)cc(F)cc1F.

What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide?

The InChIKey is QPWWGWCFNXAGCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C26H21ClF4N2O2/c1-13(23-20(30)10-15(28)11-21(23)31)32-24(34)14-7-8-17-22(9-14)33(25(35)26(17,2)3)12-16-18(27)5-4-6-19(16)29/h4-11,13H,12H2,1-3H3,(H,32,34)/t13-/m0/s1.

What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide?

1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide has a molecular weight of 504.91 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chloro-6-fluorophenyl)methyl]-3,3-dimethyl-2-oxo-N-[(1S)-1-(2,4,6-trifluorophenyl)ethyl]indole-6-carboxamide is sourced from PubChem (CID 170073824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).