3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene

C27H22BrIN2O2 — CID 69237170

IUPAC3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene
SMILESCOc1cc(Br)cc(I)c1.Oc1cc(Nc2ccccc2)cc(-c2cccc3[nH]ccc23)c1
InChIInChI=1S/C20H16N2O.C7H6BrIO/c23-17-12-14(18-7-4-8-20-19(18)9-10-21-20)11-16(13-17)22-15-5-2-1-3-6-15;1-10-7-3-5(8)2-6(9)4-7/h1-13,21-23H;2-4H,1H3
InChIKeyUMJREJVVOPELPZ-UHFFFAOYSA-N
MW613.29 g/mol
LogP8.35
Rot. Bonds4

About 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene

3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene (PubChem CID 69237170) has the molecular formula C27H22BrIN2O2 and a molecular weight of 613.29 g/mol. Its IUPAC name is 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene.

Molecular Properties

Compound Name3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene
PubChem CID69237170
Molecular FormulaC27H22BrIN2O2
Molecular Weight613.29 g/mol
Exact Mass611.99
IUPAC Name3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene
SMILESCOc1cc(Br)cc(I)c1.Oc1cc(Nc2ccccc2)cc(-c2cccc3[nH]ccc23)c1
InChIInChI=1S/C20H16N2O.C7H6BrIO/c23-17-12-14(18-7-4-8-20-19(18)9-10-21-20)11-16(13-17)22-15-5-2-1-3-6-15;1-10-7-3-5(8)2-6(9)4-7/h1-13,21-23H;2-4H,1H3
InChIKeyUMJREJVVOPELPZ-UHFFFAOYSA-N
XLogP8.35
TPSA57.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.29
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene 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 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene?
The IUPAC name of 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene (CID 69237170) is 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene.
What is the SMILES notation for 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene?
The canonical SMILES for 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene is COc1cc(Br)cc(I)c1.Oc1cc(Nc2ccccc2)cc(-c2cccc3[nH]ccc23)c1.
What is the InChIKey of 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene?
The InChIKey is UMJREJVVOPELPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O.C7H6BrIO/c23-17-12-14(18-7-4-8-20-19(18)9-10-21-20)11-16(13-17)22-15-5-2-1-3-6-15;1-10-7-3-5(8)2-6(9)4-7/h1-13,21-23H;2-4H,1H3.
What are the key properties of 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene?
3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene has a molecular weight of 613.29 g/mol, XLogP of 8.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-(1H-indol-4-yl)phenol;1-bromo-3-iodo-5-methoxybenzene is sourced from PubChem (CID 69237170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).