3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine

C38H49N5O4 — CID 67856371

IUPAC3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine
SMILESCCOc1ccc2[nH]cc(CCCN)c2c1.CCOc1ccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H31N3O3.C13H18N2O/c1-2-29-21-6-7-23-22(17-21)19(18-26-23)4-3-9-27-10-12-28(13-11-27)20-5-8-24-25(16-20)31-15-14-30-24;1-2-16-11-5-6-13-12(8-11)10(9-15-13)4-3-7-14/h5-8,16-18,26H,2-4,9-15H2,1H3;5-6,8-9,15H,2-4,7,14H2,1H3
InChIKeyKBPQFBJHIVSPLG-UHFFFAOYSA-N
MW639.84 g/mol
LogP6.55
Rot. Bonds12

About 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine

3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine (PubChem CID 67856371) has the molecular formula C38H49N5O4 and a molecular weight of 639.84 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-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]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine
PubChem CID67856371
Molecular FormulaC38H49N5O4
Molecular Weight639.84 g/mol
Exact Mass639.38
IUPAC Name3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine
SMILESCCOc1ccc2[nH]cc(CCCN)c2c1.CCOc1ccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H31N3O3.C13H18N2O/c1-2-29-21-6-7-23-22(17-21)19(18-26-23)4-3-9-27-10-12-28(13-11-27)20-5-8-24-25(16-20)31-15-14-30-24;1-2-16-11-5-6-13-12(8-11)10(9-15-13)4-3-7-14/h5-8,16-18,26H,2-4,9-15H2,1H3;5-6,8-9,15H,2-4,7,14H2,1H3
InChIKeyKBPQFBJHIVSPLG-UHFFFAOYSA-N
XLogP6.55
TPSA101.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 56.55
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]-5-ethoxy-1H-indole;3-(5-ethoxy-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]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine (CID 67856371) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-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]-5-ethoxy-1H-indole;3-(5-ethoxy-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]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine is CCOc1ccc2[nH]cc(CCCN)c2c1.CCOc1ccc2[nH]cc(CCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine?
The InChIKey is KBPQFBJHIVSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3.C13H18N2O/c1-2-29-21-6-7-23-22(17-21)19(18-26-23)4-3-9-27-10-12-28(13-11-27)20-5-8-24-25(16-20)31-15-14-30-24;1-2-16-11-5-6-13-12(8-11)10(9-15-13)4-3-7-14/h5-8,16-18,26H,2-4,9-15H2,1H3;5-6,8-9,15H,2-4,7,14H2,1H3.
What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine?
3-[3-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]propyl]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine has a molecular weight of 639.84 g/mol, XLogP of 6.55, 12 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]-5-ethoxy-1H-indole;3-(5-ethoxy-1H-indol-3-yl)propan-1-amine is sourced from PubChem (CID 67856371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).