1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one

C24H18N2O4 — CID 667058

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
SMILESO=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIInChI=1S/C24H18N2O4/c27-23-24(28,18-12-25-19-7-3-1-5-16(18)19)17-6-2-4-8-20(17)26(23)13-15-9-10-21-22(11-15)30-14-29-21/h1-12,25,28H,13-14H2
InChIKeyCBNMPJYAQVKNPP-UHFFFAOYSA-N
MW398.42 g/mol
LogP3.68
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one

1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one (PubChem CID 667058) has the molecular formula C24H18N2O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
PubChem CID667058
Molecular FormulaC24H18N2O4
Molecular Weight398.42 g/mol
Exact Mass398.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one
SMILESO=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1c[nH]c2ccccc12
InChIInChI=1S/C24H18N2O4/c27-23-24(28,18-12-25-19-7-3-1-5-16(18)19)17-6-2-4-8-20(17)26(23)13-15-9-10-21-22(11-15)30-14-29-21/h1-12,25,28H,13-14H2
InChIKeyCBNMPJYAQVKNPP-UHFFFAOYSA-N
XLogP3.68
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-(1H-indol-3-ylmethylidene)-2,3-dihydro-1H-indol-2-one
CID 10309409
4-acetyl-3-hydroxy-5-(4-hydroxy-3-methoxyphenyl)-1-[2-(1H-indol-3-yl)ethyl]-1,5-dihydro-2H-pyrrol-2-one
CID 646970
(3Z)-6-(4-hydroxy-3-methoxyphenyl)-3-[(7-methyl-1H-indol-3-yl)methylidene]-2,3-dihydro-1H-indol-2-one
CID 10287456
3-[4-(4-Benzo[1,3]dioxol-5-yl-3,6-dihydro-2H-pyridin-1-yl)-butyl]-5-methoxy-1H-indole
CID 44396410
(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]-N-[(2S)-1-[[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 54581461
N'-(1,3-benzodioxol-5-ylmethylene)-3-(1H-indol-3-yl)propanohydrazide
CID 6870794
2-((2-(3,4-Dimethoxyphenyl)ethyl)amino)-2-oxoethyl 1H-indole-3-acetate
CID 7960323
N-[2-(1H-indol-3-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 9406470
1'-(1,3-benzodioxol-5-ylmethyl)-3'-hydroxy-2-methyl-1',3'-dihydro-1H,2'H-3,3'-biindol-2'-one
CID 666836
Methyl N-(1,3-benzodioxol-5-ylcarbonyl)-D-tryptophanate
CID 2408827
N-Cyclohexyl-2-(3,4-dimethoxy-phenyl)-2-[(2-1H-indol-3-yl-acetyl)-phenyl-amino]-acetamide
CID 3190755
N-[(2,3-dimethoxyphenyl)methyl]-2-(1H-indol-3-yl)-N-methylacetamide
CID 4796631

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one (CID 667058) is 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one is O=C1N(Cc2ccc3c(c2)OCO3)c2ccccc2C1(O)c1c[nH]c2ccccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
The InChIKey is CBNMPJYAQVKNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4/c27-23-24(28,18-12-25-19-7-3-1-5-16(18)19)17-6-2-4-8-20(17)26(23)13-15-9-10-21-22(11-15)30-14-29-21/h1-12,25,28H,13-14H2.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one?
1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one has a molecular weight of 398.42 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-3-(1H-indol-3-yl)indol-2-one is sourced from PubChem (CID 667058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).