methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate

C24H23F6N3O3 — CID 155545459

About methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate

methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate (PubChem CID 155545459) has the molecular formula C24H23F6N3O3 and a molecular weight of 515.45 g/mol. Its IUPAC name is methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate
• PubChem CID: 155545459
• Molecular Formula: C24H23F6N3O3
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.16
• IUPAC Name: methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate
• SMILES: CC/N=C(\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1[nH]c2ccc(OC)cc2c1CCNC(=O)OC
• InChI: InChI=1S/C24H23F6N3O3/c1-4-31-20(13-9-14(23(25,26)27)11-15(10-13)24(28,29)30)21-17(7-8-32-22(34)36-3)18-12-16(35-2)5-6-19(18)33-21/h5-6,9-12,33H,4,7-8H2,1-3H3,(H,32,34)/b31-20+
• InChIKey: JXOJOQCCVGTZGI-AJBULDERSA-N
• XLogP: 5.97
• TPSA: 75.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate?

The IUPAC name of methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate (CID 155545459) is methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate is CC/N=C(\c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1[nH]c2ccc(OC)cc2c1CCNC(=O)OC.

What is the InChIKey of methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate?

The InChIKey is JXOJOQCCVGTZGI-AJBULDERSA-N. The full InChI is InChI=1S/C24H23F6N3O3/c1-4-31-20(13-9-14(23(25,26)27)11-15(10-13)24(28,29)30)21-17(7-8-32-22(34)36-3)18-12-16(35-2)5-6-19(18)33-21/h5-6,9-12,33H,4,7-8H2,1-3H3,(H,32,34)/b31-20+.

What are the key properties of methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate?

methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 515.45 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[2-[C-[3,5-bis(trifluoromethyl)phenyl]-N-ethylcarbonimidoyl]-5-methoxy-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 155545459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).