(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide

C27H25FN2O3 — CID 93122362

About (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide (PubChem CID 93122362) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
• PubChem CID: 93122362
• Molecular Formula: C27H25FN2O3
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.18
• IUPAC Name: (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide
• SMILES: CCc1cccc2c([C@H](CC(=O)NCc3ccc4c(c3)OCO4)c3cccc(F)c3)c[nH]c12
• InChI: InChI=1S/C27H25FN2O3/c1-2-18-5-4-8-21-23(15-30-27(18)21)22(19-6-3-7-20(28)12-19)13-26(31)29-14-17-9-10-24-25(11-17)33-16-32-24/h3-12,15,22,30H,2,13-14,16H2,1H3,(H,29,31)/t22-/m1/s1
• InChIKey: FMHSBIHRAMERQE-JOCHJYFZSA-N
• XLogP: 5.44
• TPSA: 63.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide?

The IUPAC name of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide (CID 93122362) is (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide.

What is the SMILES notation for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide?

The canonical SMILES for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide is CCc1cccc2c([C@H](CC(=O)NCc3ccc4c(c3)OCO4)c3cccc(F)c3)c[nH]c12.

What is the InChIKey of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide?

The InChIKey is FMHSBIHRAMERQE-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-2-18-5-4-8-21-23(15-30-27(18)21)22(19-6-3-7-20(28)12-19)13-26(31)29-14-17-9-10-24-25(11-17)33-16-32-24/h3-12,15,22,30H,2,13-14,16H2,1H3,(H,29,31)/t22-/m1/s1.

What are the key properties of (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide?

(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide has a molecular weight of 444.51 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)-3-(3-fluorophenyl)propanamide is sourced from PubChem (CID 93122362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).