3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole

C25H31N3O3 — CID 11154398

IUPAC3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H31N3O3/c1-29-21-6-7-23-22(17-21)19(18-26-23)4-2-3-9-27-10-12-28(13-11-27)20-5-8-24-25(16-20)31-15-14-30-24/h5-8,16-18,26H,2-4,9-15H2,1H3
InChIKeyVLOAJINDPKHKIO-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.09
Rot. Bonds7

About 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole

3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole (PubChem CID 11154398) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
PubChem CID11154398
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1
InChIInChI=1S/C25H31N3O3/c1-29-21-6-7-23-22(17-21)19(18-26-23)4-2-3-9-27-10-12-28(13-11-27)20-5-8-24-25(16-20)31-15-14-30-24/h5-8,16-18,26H,2-4,9-15H2,1H3
InChIKeyVLOAJINDPKHKIO-UHFFFAOYSA-N
XLogP4.09
TPSA49.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole (CID 11154398) is 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1.
What is the InChIKey of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
The InChIKey is VLOAJINDPKHKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-29-21-6-7-23-22(17-21)19(18-26-23)4-2-3-9-27-10-12-28(13-11-27)20-5-8-24-25(16-20)31-15-14-30-24/h5-8,16-18,26H,2-4,9-15H2,1H3.
What are the key properties of 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole?
3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole has a molecular weight of 421.54 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-5-methoxy-1H-indole is sourced from PubChem (CID 11154398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).