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

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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).