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

C23H25N3O5 — CID 7677890

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2cc1OC
InChIInChI=1S/C23H25N3O5/c1-28-20-11-16-10-18(24-17(16)12-21(20)29-2)23(27)26-7-5-25(6-8-26)13-15-3-4-19-22(9-15)31-14-30-19/h3-4,9-12,24H,5-8,13-14H2,1-2H3
InChIKeyMQUPRWTUGGDUOE-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.87
Rot. Bonds5

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone (PubChem CID 7677890) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
PubChem CID7677890
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
SMILESCOc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2cc1OC
InChIInChI=1S/C23H25N3O5/c1-28-20-11-16-10-18(24-17(16)12-21(20)29-2)23(27)26-7-5-25(6-8-26)13-15-3-4-19-22(9-15)31-14-30-19/h3-4,9-12,24H,5-8,13-14H2,1-2H3
InChIKeyMQUPRWTUGGDUOE-UHFFFAOYSA-N
XLogP2.87
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone (CID 7677890) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone is COc1cc2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)[nH]c2cc1OC.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
The InChIKey is MQUPRWTUGGDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-28-20-11-16-10-18(24-17(16)12-21(20)29-2)23(27)26-7-5-25(6-8-26)13-15-3-4-19-22(9-15)31-14-30-19/h3-4,9-12,24H,5-8,13-14H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone has a molecular weight of 423.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone is sourced from PubChem (CID 7677890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).