3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

C24H26N2O5 — CID 46969560

IUPAC3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCc1cc2c(cc1OC)OCCO2)CC3
InChIInChI=1S/C24H26N2O5/c1-28-16-4-5-19-17(12-16)18-14-26(8-7-20(18)25-19)24(27)6-3-15-11-22-23(13-21(15)29-2)31-10-9-30-22/h4-5,11-13,25H,3,6-10,14H2,1-2H3
InChIKeyRIYZNAJUYLSCDV-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.47
Rot. Bonds5

About 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one

3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (PubChem CID 46969560) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
PubChem CID46969560
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one
SMILESCOc1ccc2[nH]c3c(c2c1)CN(C(=O)CCc1cc2c(cc1OC)OCCO2)CC3
InChIInChI=1S/C24H26N2O5/c1-28-16-4-5-19-17(12-16)18-14-26(8-7-20(18)25-19)24(27)6-3-15-11-22-23(13-21(15)29-2)31-10-9-30-22/h4-5,11-13,25H,3,6-10,14H2,1-2H3
InChIKeyRIYZNAJUYLSCDV-UHFFFAOYSA-N
XLogP3.47
TPSA73.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-phenylbutan-1-one
CID 42506667
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 46970816
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 71753425
N-(2-methoxyphenyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 45490738
2-(2-bromophenyl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
CID 113089347
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-(3-methylphenyl)ethanone
CID 113089341
4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxo-N-(oxolan-2-ylmethyl)butanamide
CID 42648818
1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46971549
N-(furan-2-ylmethyl)-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147936
(4-fluorophenyl)-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 4909744
8-methoxy-N-propan-2-yl-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxamide
CID 113089350
N-[2-(cyclohexen-1-yl)ethyl]-4-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-4-oxobutanamide
CID 29147734

Frequently Asked Questions

What is the IUPAC name of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The IUPAC name of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one (CID 46969560) is 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one.
What is the SMILES notation for 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The canonical SMILES for 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCc1cc2c(cc1OC)OCCO2)CC3.
What is the InChIKey of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
The InChIKey is RIYZNAJUYLSCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-28-16-4-5-19-17(12-16)18-14-26(8-7-20(18)25-19)24(27)6-3-15-11-22-23(13-21(15)29-2)31-10-9-30-22/h4-5,11-13,25H,3,6-10,14H2,1-2H3.
What are the key properties of 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one?
3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one has a molecular weight of 422.48 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(8-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)propan-1-one is sourced from PubChem (CID 46969560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).