[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone

C22H23N3O4 — CID 4898982

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2c1
InChIInChI=1S/C22H23N3O4/c1-27-17-4-3-16-11-19(23-18(16)12-17)22(26)25-8-6-24(7-9-25)13-15-2-5-20-21(10-15)29-14-28-20/h2-5,10-12,23H,6-9,13-14H2,1H3
InChIKeyQQCSDPQIXIJCHZ-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.86
Rot. Bonds4

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone (PubChem CID 4898982) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
PubChem CID4898982
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone
SMILESCOc1ccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2c1
InChIInChI=1S/C22H23N3O4/c1-27-17-4-3-16-11-19(23-18(16)12-17)22(26)25-8-6-24(7-9-25)13-15-2-5-20-21(10-15)29-14-28-20/h2-5,10-12,23H,6-9,13-14H2,1H3
InChIKeyQQCSDPQIXIJCHZ-UHFFFAOYSA-N
XLogP2.86
TPSA67.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Asp-9521
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CID 87372
2-(1,3-Benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4687521
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Piperazine, 1-((5-methoxyindol-2-yl)carbonyl)-4-methyl-
CID 206876
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11-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-11-azatetracyclo[8.4.0.01,13.02,7]tetradeca-2,4,6,9-tetraen-8-one
CID 11796878

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone (CID 4898982) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone is COc1ccc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2c1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone?
The InChIKey is QQCSDPQIXIJCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-27-17-4-3-16-11-19(23-18(16)12-17)22(26)25-8-6-24(7-9-25)13-15-2-5-20-21(10-15)29-14-28-20/h2-5,10-12,23H,6-9,13-14H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone has a molecular weight of 393.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(6-methoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 4898982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).