1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol

C36H34N4O4 — CID 54219210

IUPAC1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol
SMILESCNc1ccc(Cc2ccc(Nc3cc(O)n(-c4ccc(Cc5ccc(-n6c(O)cc(C)c6O)cc5)cc4)c3O)cc2)cc1
InChIInChI=1S/C36H34N4O4/c1-23-19-33(41)39(35(23)43)30-15-7-26(8-16-30)21-27-9-17-31(18-10-27)40-34(42)22-32(36(40)44)38-29-13-5-25(6-14-29)20-24-3-11-28(37-2)12-4-24/h3-19,22,37-38,41-44H,20-21H2,1-2H3
InChIKeyQBIUWSIUGIYHCA-UHFFFAOYSA-N
MW586.69 g/mol
LogP7.37
Rot. Bonds9

About 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol

1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol (PubChem CID 54219210) has the molecular formula C36H34N4O4 and a molecular weight of 586.69 g/mol. Its IUPAC name is 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol
PubChem CID54219210
Molecular FormulaC36H34N4O4
Molecular Weight586.69 g/mol
Exact Mass586.26
IUPAC Name1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol
SMILESCNc1ccc(Cc2ccc(Nc3cc(O)n(-c4ccc(Cc5ccc(-n6c(O)cc(C)c6O)cc5)cc4)c3O)cc2)cc1
InChIInChI=1S/C36H34N4O4/c1-23-19-33(41)39(35(23)43)30-15-7-26(8-16-30)21-27-9-17-31(18-10-27)40-34(42)22-32(36(40)44)38-29-13-5-25(6-14-29)20-24-3-11-28(37-2)12-4-24/h3-19,22,37-38,41-44H,20-21H2,1-2H3
InChIKeyQBIUWSIUGIYHCA-UHFFFAOYSA-N
XLogP7.37
TPSA114.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 57.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol?
The IUPAC name of 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol (CID 54219210) is 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol.
What is the SMILES notation for 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol?
The canonical SMILES for 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol is CNc1ccc(Cc2ccc(Nc3cc(O)n(-c4ccc(Cc5ccc(-n6c(O)cc(C)c6O)cc5)cc4)c3O)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol?
The InChIKey is QBIUWSIUGIYHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O4/c1-23-19-33(41)39(35(23)43)30-15-7-26(8-16-30)21-27-9-17-31(18-10-27)40-34(42)22-32(36(40)44)38-29-13-5-25(6-14-29)20-24-3-11-28(37-2)12-4-24/h3-19,22,37-38,41-44H,20-21H2,1-2H3.
What are the key properties of 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol?
1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol has a molecular weight of 586.69 g/mol, XLogP of 7.37, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2,5-dihydroxy-3-[4-[[4-(methylamino)phenyl]methyl]anilino]pyrrol-1-yl]phenyl]methyl]phenyl]-3-methylpyrrole-2,5-diol is sourced from PubChem (CID 54219210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).