4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

C21H24N2O2 — CID 4017312

IUPAC4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2c(CCCCN)c(-c3ccc4c(c3)OCO4)[nH]c2c1C
InChIInChI=1S/C21H24N2O2/c1-13-6-8-17-16(5-3-4-10-22)21(23-20(17)14(13)2)15-7-9-18-19(11-15)25-12-24-18/h6-9,11,23H,3-5,10,12,22H2,1-2H3
InChIKeyXTXHFUPATWZJPO-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.46
Rot. Bonds5

About 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine

4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (PubChem CID 4017312) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
PubChem CID4017312
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine
SMILESCc1ccc2c(CCCCN)c(-c3ccc4c(c3)OCO4)[nH]c2c1C
InChIInChI=1S/C21H24N2O2/c1-13-6-8-17-16(5-3-4-10-22)21(23-20(17)14(13)2)15-7-9-18-19(11-15)25-12-24-18/h6-9,11,23H,3-5,10,12,22H2,1-2H3
InChIKeyXTXHFUPATWZJPO-UHFFFAOYSA-N
XLogP4.46
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine (CID 4017312) is 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is Cc1ccc2c(CCCCN)c(-c3ccc4c(c3)OCO4)[nH]c2c1C.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
The InChIKey is XTXHFUPATWZJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-13-6-8-17-16(5-3-4-10-22)21(23-20(17)14(13)2)15-7-9-18-19(11-15)25-12-24-18/h6-9,11,23H,3-5,10,12,22H2,1-2H3.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine?
4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine has a molecular weight of 336.44 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-6,7-dimethyl-1H-indol-3-yl]butan-1-amine is sourced from PubChem (CID 4017312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).