3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one

C27H20N2O2 — CID 101432069

IUPAC3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c(=O)c2c1
InChIInChI=1S/C27H20N2O2/c1-16-10-11-25-19(12-16)27(30)22(15-31-25)26(20-13-28-23-8-4-2-6-17(20)23)21-14-29-24-9-5-3-7-18(21)24/h2-15,26,28-29H,1H3
InChIKeyMGPGEINJIKNFIY-UHFFFAOYSA-N
MW404.47 g/mol
LogP6.24
Rot. Bonds3

About 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one

3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one (PubChem CID 101432069) has the molecular formula C27H20N2O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one
PubChem CID101432069
Molecular FormulaC27H20N2O2
Molecular Weight404.47 g/mol
Exact Mass404.15
IUPAC Name3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c(=O)c2c1
InChIInChI=1S/C27H20N2O2/c1-16-10-11-25-19(12-16)27(30)22(15-31-25)26(20-13-28-23-8-4-2-6-17(20)23)21-14-29-24-9-5-3-7-18(21)24/h2-15,26,28-29H,1H3
InChIKeyMGPGEINJIKNFIY-UHFFFAOYSA-N
XLogP6.24
TPSA61.79 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1H-indol-3-yl(phenyl)methyl]-5-methyl-1H-indole
CID 25098654
3-[bis[4-[methyl(propan-2-yl)amino]phenyl]methyl]-6-methylchromen-4-one
CID 139223354
3-[hydroxy-(2-nitrophenyl)methyl]-6-methylchromen-4-one
CID 11197695
4-hydroxy-3-[(3-methylphenyl)-(4-oxochromen-3-yl)methyl]chromen-2-one
CID 132918136
3-[1H-indol-3-yl-(5-methyl-2-pyridinyl)methyl]-1H-indole
CID 154926412
3-(4-methylphenyl)-1H-quinolin-4-one
CID 15930283
(2S)-2-amino-2-(4-oxo-1H-quinolin-3-yl)acetic acid
CID 92855801
methyl (3R)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124879808
3-[hydroxy-(3-nitrophenyl)methyl]-6-methylchromen-4-one
CID 11483741
5-[(S)-1H-indol-3-yl-(4-methylphenyl)methyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 126115706
3-propan-2-yl-1H-indole
CID 12534824
2-[bis(1H-indol-3-yl)methyl]benzaldehyde
CID 100950087

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one (CID 101432069) is 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one is Cc1ccc2occ(C(c3c[nH]c4ccccc34)c3c[nH]c4ccccc34)c(=O)c2c1.
What is the InChIKey of 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one?
The InChIKey is MGPGEINJIKNFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O2/c1-16-10-11-25-19(12-16)27(30)22(15-31-25)26(20-13-28-23-8-4-2-6-17(20)23)21-14-29-24-9-5-3-7-18(21)24/h2-15,26,28-29H,1H3.
What are the key properties of 3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one?
3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one has a molecular weight of 404.47 g/mol, XLogP of 6.24, 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]-6-methylchromen-4-one is sourced from PubChem (CID 101432069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).