2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol

C25H21ClN2O — CID 54754000

IUPAC2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol
SMILESCn1cc(C(c2cc(Cl)ccc2O)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H21ClN2O/c1-27-14-20(17-7-3-5-9-22(17)27)25(19-13-16(26)11-12-24(19)29)21-15-28(2)23-10-6-4-8-18(21)23/h3-15,25,29H,1-2H3
InChIKeyZUZKSLCVVWDEFB-UHFFFAOYSA-N
MW400.91 g/mol
LogP6.21
Rot. Bonds3

About 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol

2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol (PubChem CID 54754000) has the molecular formula C25H21ClN2O and a molecular weight of 400.91 g/mol. Its IUPAC name is 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol
PubChem CID54754000
Molecular FormulaC25H21ClN2O
Molecular Weight400.91 g/mol
Exact Mass400.13
IUPAC Name2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol
SMILESCn1cc(C(c2cc(Cl)ccc2O)c2cn(C)c3ccccc23)c2ccccc21
InChIInChI=1S/C25H21ClN2O/c1-27-14-20(17-7-3-5-9-22(17)27)25(19-13-16(26)11-12-24(19)29)21-15-28(2)23-10-6-4-8-18(21)23/h3-15,25,29H,1-2H3
InChIKeyZUZKSLCVVWDEFB-UHFFFAOYSA-N
XLogP6.21
TPSA30.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol 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 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol?
The IUPAC name of 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol (CID 54754000) is 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol?
The canonical SMILES for 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol is Cn1cc(C(c2cc(Cl)ccc2O)c2cn(C)c3ccccc23)c2ccccc21.
What is the InChIKey of 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol?
The InChIKey is ZUZKSLCVVWDEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O/c1-27-14-20(17-7-3-5-9-22(17)27)25(19-13-16(26)11-12-24(19)29)21-15-28(2)23-10-6-4-8-18(21)23/h3-15,25,29H,1-2H3.
What are the key properties of 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol?
2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol has a molecular weight of 400.91 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-methylindol-3-yl)methyl]-4-chlorophenol is sourced from PubChem (CID 54754000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).