ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate

C29H34F3NO3 — CID 59746393

About ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate

ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate (PubChem CID 59746393) has the molecular formula C29H34F3NO3 and a molecular weight of 501.59 g/mol. Its IUPAC name is ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
• PubChem CID: 59746393
• Molecular Formula: C29H34F3NO3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
• SMILES: CCOC(=O)CC1CCCc2c1n(C(COC)c1ccc(C(F)(F)F)cc1)c1ccc(C(C)C)cc21
• InChI: InChI=1S/C29H34F3NO3/c1-5-36-27(34)16-21-7-6-8-23-24-15-20(18(2)3)11-14-25(24)33(28(21)23)26(17-35-4)19-9-12-22(13-10-19)29(30,31)32/h9-15,18,21,26H,5-8,16-17H2,1-4H3
• InChIKey: ZNJSAIRBAZHGFV-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?

The IUPAC name of ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate (CID 59746393) is ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate.

What is the SMILES notation for ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?

The canonical SMILES for ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate is CCOC(=O)CC1CCCc2c1n(C(COC)c1ccc(C(F)(F)F)cc1)c1ccc(C(C)C)cc21.

What is the InChIKey of ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?

The InChIKey is ZNJSAIRBAZHGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO3/c1-5-36-27(34)16-21-7-6-8-23-24-15-20(18(2)3)11-14-25(24)33(28(21)23)26(17-35-4)19-9-12-22(13-10-19)29(30,31)32/h9-15,18,21,26H,5-8,16-17H2,1-4H3.

What are the key properties of ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate?

ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate has a molecular weight of 501.59 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[9-[2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-6-propan-2-yl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate is sourced from PubChem (CID 59746393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).