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

C23H17ClN2O — CID 7118226

IUPAC2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C23H17ClN2O/c24-14-9-10-22(27)17(11-14)23(18-12-25-20-7-3-1-5-15(18)20)19-13-26-21-8-4-2-6-16(19)21/h1-13,23,25-27H
InChIKeyHTCSGJSJNDCKPE-UHFFFAOYSA-N
MW372.86 g/mol
LogP6.19
Rot. Bonds3

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

2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol (PubChem CID 7118226) has the molecular formula C23H17ClN2O and a molecular weight of 372.86 g/mol. Its IUPAC name is 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol
PubChem CID7118226
Molecular FormulaC23H17ClN2O
Molecular Weight372.86 g/mol
Exact Mass372.10
IUPAC Name2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12
InChIInChI=1S/C23H17ClN2O/c24-14-9-10-22(27)17(11-14)23(18-12-25-20-7-3-1-5-15(18)20)19-13-26-21-8-4-2-6-16(19)21/h1-13,23,25-27H
InChIKeyHTCSGJSJNDCKPE-UHFFFAOYSA-N
XLogP6.19
TPSA51.81 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.86
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol?
The IUPAC name of 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol (CID 7118226) is 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol?
The canonical SMILES for 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol is Oc1ccc(Cl)cc1C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.
What is the InChIKey of 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol?
The InChIKey is HTCSGJSJNDCKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O/c24-14-9-10-22(27)17(11-14)23(18-12-25-20-7-3-1-5-15(18)20)19-13-26-21-8-4-2-6-16(19)21/h1-13,23,25-27H.
What are the key properties of 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol?
2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol has a molecular weight of 372.86 g/mol, XLogP of 6.19, 3 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1H-indol-3-yl)methyl]-4-chlorophenol is sourced from PubChem (CID 7118226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).