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

C36H45N5O4 — CID 67856388

IUPAC3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine
SMILESCOc1cccc2[nH]cc(CCCN)c12.COc1cccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12
InChIInChI=1S/C24H29N3O3.C12H16N2O/c1-28-22-6-2-5-20-24(22)18(17-25-20)4-3-9-26-10-12-27(13-11-26)19-7-8-21-23(16-19)30-15-14-29-21;1-15-11-6-2-5-10-12(11)9(8-14-10)4-3-7-13/h2,5-8,16-17,25H,3-4,9-15H2,1H3;2,5-6,8,14H,3-4,7,13H2,1H3
InChIKeyUYTCVQYMOMAUCN-UHFFFAOYSA-N
MW611.79 g/mol
LogP5.77
Rot. Bonds10

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

3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine (PubChem CID 67856388) 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]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine
PubChem CID67856388
Molecular FormulaC36H45N5O4
Molecular Weight611.79 g/mol
Exact Mass611.35
IUPAC Name3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine
SMILESCOc1cccc2[nH]cc(CCCN)c12.COc1cccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12
InChIInChI=1S/C24H29N3O3.C12H16N2O/c1-28-22-6-2-5-20-24(22)18(17-25-20)4-3-9-26-10-12-27(13-11-26)19-7-8-21-23(16-19)30-15-14-29-21;1-15-11-6-2-5-10-12(11)9(8-14-10)4-3-7-13/h2,5-8,16-17,25H,3-4,9-15H2,1H3;2,5-6,8,14H,3-4,7,13H2,1H3
InChIKeyUYTCVQYMOMAUCN-UHFFFAOYSA-N
XLogP5.77
TPSA101.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.79
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-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]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine (CID 67856388) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-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]-4-methoxy-1H-indole;3-(4-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]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine is COc1cccc2[nH]cc(CCCN)c12.COc1cccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c12.
What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine?
The InChIKey is UYTCVQYMOMAUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C12H16N2O/c1-28-22-6-2-5-20-24(22)18(17-25-20)4-3-9-26-10-12-27(13-11-26)19-7-8-21-23(16-19)30-15-14-29-21;1-15-11-6-2-5-10-12(11)9(8-14-10)4-3-7-13/h2,5-8,16-17,25H,3-4,9-15H2,1H3;2,5-6,8,14H,3-4,7,13H2,1H3.
What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine?
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-4-methoxy-1H-indole;3-(4-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]-4-methoxy-1H-indole;3-(4-methoxy-1H-indol-3-yl)propan-1-amine is sourced from PubChem (CID 67856388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).