trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide

C22H21F3N2O2 — CID 167467793

About trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide (PubChem CID 167467793) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 167467793
• Molecular Formula: C22H21F3N2O2
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.16
• IUPAC Name: trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide
• SMILES: C[C@H]1C[C@@H]1C(=O)Nc1c[nH]c2ccc(CCOc3ccc(C(F)(F)F)cc3)cc12
• InChI: InChI=1S/C22H21F3N2O2/c1-13-10-17(13)21(28)27-20-12-26-19-7-2-14(11-18(19)20)8-9-29-16-5-3-15(4-6-16)22(23,24)25/h2-7,11-13,17,26H,8-10H2,1H3,(H,27,28)/t13-,17-/m0/s1
• InChIKey: VQPDSTKVTRCCGS-GUYCJALGSA-N
• XLogP: 5.40
• TPSA: 54.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide (CID 167467793) is trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)Nc1c[nH]c2ccc(CCOc3ccc(C(F)(F)F)cc3)cc12.

What is the InChIKey of trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide?

The InChIKey is VQPDSTKVTRCCGS-GUYCJALGSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-13-10-17(13)21(28)27-20-12-26-19-7-2-14(11-18(19)20)8-9-29-16-5-3-15(4-6-16)22(23,24)25/h2-7,11-13,17,26H,8-10H2,1H3,(H,27,28)/t13-,17-/m0/s1.

What are the key properties of trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide?

trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide has a molecular weight of 402.42 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-methyl-N-[5-[2-[4-(trifluoromethyl)phenoxy]ethyl]-1H-indol-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 167467793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).