3-[bis(1H-indol-3-yl)methyl]chromen-4-one

C26H18N2O2 — CID 101432067

IUPAC3-[bis(1H-indol-3-yl)methyl]chromen-4-one
SMILESO=c1c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)coc2ccccc12
InChIInChI=1S/C26H18N2O2/c29-26-18-9-3-6-12-24(18)30-15-21(26)25(19-13-27-22-10-4-1-7-16(19)22)20-14-28-23-11-5-2-8-17(20)23/h1-15,25,27-28H
InChIKeyORUCYEQXUARSDK-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.94
Rot. Bonds3

About 3-[bis(1H-indol-3-yl)methyl]chromen-4-one

3-[bis(1H-indol-3-yl)methyl]chromen-4-one (PubChem CID 101432067) has the molecular formula C26H18N2O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is 3-[bis(1H-indol-3-yl)methyl]chromen-4-one.

Molecular Properties

Compound Name3-[bis(1H-indol-3-yl)methyl]chromen-4-one
PubChem CID101432067
Molecular FormulaC26H18N2O2
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name3-[bis(1H-indol-3-yl)methyl]chromen-4-one
SMILESO=c1c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)coc2ccccc12
InChIInChI=1S/C26H18N2O2/c29-26-18-9-3-6-12-24(18)30-15-21(26)25(19-13-27-22-10-4-1-7-16(19)22)20-14-28-23-11-5-2-8-17(20)23/h1-15,25,27-28H
InChIKeyORUCYEQXUARSDK-UHFFFAOYSA-N
XLogP5.94
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(1H-indol-3-yl)methyl]chromen-4-one?
The IUPAC name of 3-[bis(1H-indol-3-yl)methyl]chromen-4-one (CID 101432067) is 3-[bis(1H-indol-3-yl)methyl]chromen-4-one.
What is the SMILES notation for 3-[bis(1H-indol-3-yl)methyl]chromen-4-one?
The canonical SMILES for 3-[bis(1H-indol-3-yl)methyl]chromen-4-one is O=c1c(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)coc2ccccc12.
What is the InChIKey of 3-[bis(1H-indol-3-yl)methyl]chromen-4-one?
The InChIKey is ORUCYEQXUARSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2/c29-26-18-9-3-6-12-24(18)30-15-21(26)25(19-13-27-22-10-4-1-7-16(19)22)20-14-28-23-11-5-2-8-17(20)23/h1-15,25,27-28H.
What are the key properties of 3-[bis(1H-indol-3-yl)methyl]chromen-4-one?
3-[bis(1H-indol-3-yl)methyl]chromen-4-one has a molecular weight of 390.44 g/mol, XLogP of 5.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1H-indol-3-yl)methyl]chromen-4-one is sourced from PubChem (CID 101432067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).