1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol

C27H29N3O2 — CID 136596075

IUPAC1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol
SMILESCCCCn1c(O)c(/N=N/c2cccc(CCc3ccccc3C)c2O)c2ccccc21
InChIInChI=1S/C27H29N3O2/c1-3-4-18-30-24-15-8-7-13-22(24)25(27(30)32)29-28-23-14-9-12-21(26(23)31)17-16-20-11-6-5-10-19(20)2/h5-15,31-32H,3-4,16-18H2,1-2H3/b29-28+
InChIKeyJIWGTEFCPYNFHW-ZQHSETAFSA-N
MW427.55 g/mol
LogP7.36
Rot. Bonds8

About 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol

1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol (PubChem CID 136596075) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol.

Molecular Properties

Compound Name1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol
PubChem CID136596075
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol
SMILESCCCCn1c(O)c(/N=N/c2cccc(CCc3ccccc3C)c2O)c2ccccc21
InChIInChI=1S/C27H29N3O2/c1-3-4-18-30-24-15-8-7-13-22(24)25(27(30)32)29-28-23-14-9-12-21(26(23)31)17-16-20-11-6-5-10-19(20)2/h5-15,31-32H,3-4,16-18H2,1-2H3/b29-28+
InChIKeyJIWGTEFCPYNFHW-ZQHSETAFSA-N
XLogP7.36
TPSA70.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-hydroxy-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-1-yl]butanoic acid
CID 135796772
1-butyl-3-[[3-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]quinoxalin-2-yl]diazenyl]indol-2-ol
CID 135687000
[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966
4-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]butanoic acid
CID 135796818
methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
4-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 3252841
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
2-[3-[[3-(3,5-dimethylphenyl)-2-hydroxyphenyl]diazenyl]-2-hydroxyindol-1-yl]acetic acid
CID 135796773
tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
CID 135881483
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
2-(3,4-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726405
1-butyl-N-(2,3-dimethylphenyl)-4-hydroxy-2-oxoquinoline-3-carboxamide
CID 54678835

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol?
The IUPAC name of 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol (CID 136596075) is 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol.
What is the SMILES notation for 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol?
The canonical SMILES for 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol is CCCCn1c(O)c(/N=N/c2cccc(CCc3ccccc3C)c2O)c2ccccc21.
What is the InChIKey of 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol?
The InChIKey is JIWGTEFCPYNFHW-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-3-4-18-30-24-15-8-7-13-22(24)25(27(30)32)29-28-23-14-9-12-21(26(23)31)17-16-20-11-6-5-10-19(20)2/h5-15,31-32H,3-4,16-18H2,1-2H3/b29-28+.
What are the key properties of 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol?
1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol has a molecular weight of 427.55 g/mol, XLogP of 7.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[2-hydroxy-3-[2-(2-methylphenyl)ethyl]phenyl]diazenyl]indol-2-ol is sourced from PubChem (CID 136596075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).