1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

C26H22N2O4 — CID 50805950

IUPAC1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22N2O4/c1-30-18-9-6-16(7-10-18)25-24-20(19-4-2-3-5-21(19)27-24)12-13-28(25)26(29)17-8-11-22-23(14-17)32-15-31-22/h2-11,14,25,27H,12-13,15H2,1H3
InChIKeyYIMZSXQIZVPXGV-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.69
Rot. Bonds3

About 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone

1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (PubChem CID 50805950) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
PubChem CID50805950
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
SMILESCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C26H22N2O4/c1-30-18-9-6-16(7-10-18)25-24-20(19-4-2-3-5-21(19)27-24)12-13-28(25)26(29)17-8-11-22-23(14-17)32-15-31-22/h2-11,14,25,27H,12-13,15H2,1H3
InChIKeyYIMZSXQIZVPXGV-UHFFFAOYSA-N
XLogP4.69
TPSA63.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl-[1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 45232480
(3,4-dichlorophenyl)-[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1270683
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methylphenyl)methanone
CID 1278097
[(1S)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone
CID 1240692
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 4273990
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-methylphenyl)methanone
CID 7651201
[(1S)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyridin-4-ylmethanone
CID 92730434
[(1S)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-bromophenyl)methanone
CID 1048536
(2-bromophenyl)-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 1019699
[1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 3873357
1-[(1R)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92730443
N-[2-[(1R)-1-(1,3-benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-oxoethyl]-N-methylacetamide
CID 143445401

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone (CID 50805950) is 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
The InChIKey is YIMZSXQIZVPXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-30-18-9-6-16(7-10-18)25-24-20(19-4-2-3-5-21(19)27-24)12-13-28(25)26(29)17-8-11-22-23(14-17)32-15-31-22/h2-11,14,25,27H,12-13,15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone?
1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone has a molecular weight of 426.47 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone is sourced from PubChem (CID 50805950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).