3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one

C38H32N4O4 — CID 139159867

IUPAC3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1.Cc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1
InChIInChI=1S/2C19H16N2O2/c2*1-12-6-7-17-13(10-12)19(22)14(11-23-17)18(15-4-2-8-20-15)16-5-3-9-21-16/h2*2-11,18,20-21H,1H3
InChIKeyBNWGMEYSARRKIH-UHFFFAOYSA-N
MW608.70 g/mol
LogP7.88
Rot. Bonds6

About 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one

3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one (PubChem CID 139159867) has the molecular formula C38H32N4O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one.

Molecular Properties

Compound Name3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
PubChem CID139159867
Molecular FormulaC38H32N4O4
Molecular Weight608.70 g/mol
Exact Mass608.24
IUPAC Name3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
SMILESCc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1.Cc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1
InChIInChI=1S/2C19H16N2O2/c2*1-12-6-7-17-13(10-12)19(22)14(11-23-17)18(15-4-2-8-20-15)16-5-3-9-21-16/h2*2-11,18,20-21H,1H3
InChIKeyBNWGMEYSARRKIH-UHFFFAOYSA-N
XLogP7.88
TPSA123.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 57.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-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

(Chromon-3-yl)bis(indol-3-yl)methane
CID 101432067
3-[bis(1H-indol-3-yl)methyl]-6-methylchromen-4-one
CID 101432069
3-[Di(1h-pyrrol-2-yl)methyl]-4h-chromen-4-one
CID 102450044
2-[[3-[3-[bis(1H-pyrrol-2-yl)methyl]-2-methoxyphenyl]-2-methoxyphenyl]-(1H-pyrrol-2-yl)methyl]-1H-pyrrole
CID 134948852
3-[bis(1H-pyrrol-2-yl)methyl]chromen-4-one
CID 139159866
3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one
CID 139159868
(10S)-5-propan-2-yl-16-(1H-pyrrol-2-yl)-9-oxa-11-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1(16),3(8),4,6,12,14-hexaen-2-one
CID 139159871
bis[3-(4-methoxyphenyl)-1H-pyrrol-2-yl]methanone
CID 69906683
1-[3-(furan-2-yl)-2-methoxyphenyl]-N-phenylmethanimine;3-phenyl-8-(1H-pyrrol-2-yl)-2H-1,3-benzoxazin-3-ium
CID 91411811
6-[3-(2-iminopropanoyl)-4-methoxyphenyl]-1-(1H-indol-3-yl)-2-methylhexan-3-one
CID 123620240
1-[5-[[5-[2-[3-acetyl-5-[1-benzofuran-2-yl-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-2-yl]ethyl]-1H-pyrrol-2-yl]-(1-benzofuran-2-yl)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-2-[5-[(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-(1-benzofuran-2-yl)methyl]-1H-pyrrol-3-yl]ethanone
CID 123720831
bis(3-[3,5-ditert-butyl-4-(2-methylpropoxy)phenyl]-1-(1H-pyrrol-2-yl)propan-1-one);3-(3,5-ditert-butylphenyl)-1-(1H-pyrrol-2-yl)propan-1-one
CID 145123787

Frequently Asked Questions

What is the IUPAC name of 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one?
The IUPAC name of 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one (CID 139159867) is 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one.
What is the SMILES notation for 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one?
The canonical SMILES for 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one is Cc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1.Cc1ccc2occ(C(c3ccc[nH]3)c3ccc[nH]3)c(=O)c2c1.
What is the InChIKey of 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one?
The InChIKey is BNWGMEYSARRKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16N2O2/c2*1-12-6-7-17-13(10-12)19(22)14(11-23-17)18(15-4-2-8-20-15)16-5-3-9-21-16/h2*2-11,18,20-21H,1H3.
What are the key properties of 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one?
3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one has a molecular weight of 608.70 g/mol, XLogP of 7.88, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(1H-pyrrol-2-yl)methyl]-6-methylchromen-4-one is sourced from PubChem (CID 139159867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).