4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol

C21H18N2O2 — CID 110453239

IUPAC4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(Nc2ccccc2)c2c[nH]c3ccccc23)c(O)c1
InChIInChI=1S/C21H18N2O2/c24-15-10-11-17(20(25)12-15)21(23-14-6-2-1-3-7-14)18-13-22-19-9-5-4-8-16(18)19/h1-13,21-25H
InChIKeyMMXRNJWAQUKLLL-UHFFFAOYSA-N
MW330.39 g/mol
LogP4.78
Rot. Bonds4

About 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol

4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol (PubChem CID 110453239) has the molecular formula C21H18N2O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol
PubChem CID110453239
Molecular FormulaC21H18N2O2
Molecular Weight330.39 g/mol
Exact Mass330.14
IUPAC Name4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol
SMILESOc1ccc(C(Nc2ccccc2)c2c[nH]c3ccccc23)c(O)c1
InChIInChI=1S/C21H18N2O2/c24-15-10-11-17(20(25)12-15)21(23-14-6-2-1-3-7-14)18-13-22-19-9-5-4-8-16(18)19/h1-13,21-25H
InChIKeyMMXRNJWAQUKLLL-UHFFFAOYSA-N
XLogP4.78
TPSA68.28 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol 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

1-(1H-indol-3-yl)-N-methyl-1-phenylmethanamine
CID 11322318
3-[amino(1H-indol-3-yl)methyl]-N-methylaniline
CID 116936685
2-(3-hydroxyanilino)-1-(1H-indol-3-yl)-2-phenylethanone
CID 86729082
3-propan-2-yl-1H-indole
CID 12534824
3-(1-fluoroethyl)-1H-indol-6-ol
CID 84656821
2-hydroxy-2-(1H-indol-3-yl)-N-methylacetamide
CID 83532275
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
4-[1H-indol-3-yl-(pyrimidin-2-ylamino)methyl]benzoic acid
CID 110453289
2-hydroxy-N-[(1S)-2-hydroxy-1-(4-hydroxyphenyl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 101350086
(2S,3S)-3-(1H-indol-3-yl)butan-2-ol
CID 130705083
2-(ethylamino)-2-(1H-indol-3-yl)ethanol
CID 82282852
3-[(E)-1-(1H-indol-3-yl)-3-phenylprop-2-enyl]-1H-indole
CID 11360037

Frequently Asked Questions

What is the IUPAC name of 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol?
The IUPAC name of 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol (CID 110453239) is 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol is Oc1ccc(C(Nc2ccccc2)c2c[nH]c3ccccc23)c(O)c1.
What is the InChIKey of 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol?
The InChIKey is MMXRNJWAQUKLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2/c24-15-10-11-17(20(25)12-15)21(23-14-6-2-1-3-7-14)18-13-22-19-9-5-4-8-16(18)19/h1-13,21-25H.
What are the key properties of 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol?
4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol has a molecular weight of 330.39 g/mol, XLogP of 4.78, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[anilino(1H-indol-3-yl)methyl]benzene-1,3-diol is sourced from PubChem (CID 110453239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).