(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one

C32H35N3O4 — CID 93122378

About (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one

(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one (PubChem CID 93122378) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
• PubChem CID: 93122378
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one
• SMILES: CCc1cccc2c([C@H](CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3cccc(OC)c3)c[nH]c12
• InChI: InChI=1S/C32H35N3O4/c1-3-23-6-5-9-26-28(19-33-32(23)26)27(24-7-4-8-25(17-24)37-2)18-31(36)35-14-12-34(13-15-35)20-22-10-11-29-30(16-22)39-21-38-29/h4-11,16-17,19,27,33H,3,12-15,18,20-21H2,1-2H3/t27-/m1/s1
• InChIKey: ZWTXRAAWXCFPIM-HHHXNRCGSA-N
• XLogP: 5.33
• TPSA: 67.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one?

The IUPAC name of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one (CID 93122378) is (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one.

What is the SMILES notation for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one?

The canonical SMILES for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one is CCc1cccc2c([C@H](CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3cccc(OC)c3)c[nH]c12.

What is the InChIKey of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one?

The InChIKey is ZWTXRAAWXCFPIM-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-3-23-6-5-9-26-28(19-33-32(23)26)27(24-7-4-8-25(17-24)37-2)18-31(36)35-14-12-34(13-15-35)20-22-10-11-29-30(16-22)39-21-38-29/h4-11,16-17,19,27,33H,3,12-15,18,20-21H2,1-2H3/t27-/m1/s1.

What are the key properties of (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one?

(3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one has a molecular weight of 525.65 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(7-ethyl-1H-indol-3-yl)-3-(3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 93122378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).