3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine

About 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine

3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine (PubChem CID 67856424) has the molecular formula C36H45N5O4 and a molecular weight of 611.79 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine.

Molecular Properties

Compound Name	3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine
PubChem CID	67856424
Molecular Formula	C36H45N5O4
Molecular Weight	611.79 g/mol
Exact Mass	611.35
IUPAC Name	3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine
SMILES	COc1ccc2c(CCCN)c[nH]c2c1.COc1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1
InChI	InChI=1S/C24H29N3O3.C12H16N2O/c1-28-20-5-6-21-18(17-25-22(21)16-20)3-2-8-26-9-11-27(12-10-26)19-4-7-23-24(15-19)30-14-13-29-23;1-15-10-4-5-11-9(3-2-6-13)8-14-12(11)7-10/h4-7,15-17,25H,2-3,8-14H2,1H3;4-5,7-8,14H,2-3,6,13H2,1H3
InChIKey	PUCXNIBGQAHWEU-UHFFFAOYSA-N
XLogP	5.77
TPSA	101.00 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.79
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine?

The IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine (CID 67856424) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine.

What is the SMILES notation for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine?

The canonical SMILES for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine is COc1ccc2c(CCCN)c[nH]c2c1.COc1ccc2c(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c[nH]c2c1.

What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine?

The InChIKey is PUCXNIBGQAHWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C12H16N2O/c1-28-20-5-6-21-18(17-25-22(21)16-20)3-2-8-26-9-11-27(12-10-26)19-4-7-23-24(15-19)30-14-13-29-23;1-15-10-4-5-11-9(3-2-6-13)8-14-12(11)7-10/h4-7,15-17,25H,2-3,8-14H2,1H3;4-5,7-8,14H,2-3,6,13H2,1H3.

What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine?

3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine has a molecular weight of 611.79 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-6-methoxy-1H-indole;3-(6-methoxy-1H-indol-3-yl)propan-1-amine is sourced from PubChem (CID 67856424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).