9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol

C18H17N3O4 — CID 136666218

IUPAC9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol
SMILESCOc1cccc(/N=N/c2c(O)[nH]c3cc4c(cc23)OCCCO4)c1
InChIInChI=1S/C18H17N3O4/c1-23-12-5-2-4-11(8-12)20-21-17-13-9-15-16(25-7-3-6-24-15)10-14(13)19-18(17)22/h2,4-5,8-10,19,22H,3,6-7H2,1H3/b21-20+
InChIKeyQYOOJDKZTKTOJF-QZQOTICOSA-N
MW339.35 g/mol
LogP4.46
Rot. Bonds3

About 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol

9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol (PubChem CID 136666218) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol.

Molecular Properties

Compound Name9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol
PubChem CID136666218
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol
SMILESCOc1cccc(/N=N/c2c(O)[nH]c3cc4c(cc23)OCCCO4)c1
InChIInChI=1S/C18H17N3O4/c1-23-12-5-2-4-11(8-12)20-21-17-13-9-15-16(25-7-3-6-24-15)10-14(13)19-18(17)22/h2,4-5,8-10,19,22H,3,6-7H2,1H3/b21-20+
InChIKeyQYOOJDKZTKTOJF-QZQOTICOSA-N
XLogP4.46
TPSA88.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol 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

N-[(2-hydroxy-5-methoxy-1H-indol-3-yl)imino]-2-(4-hydroxyphenyl)acetamide
CID 136026189
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(4-hydroxy-3-methoxyphenyl)acetamide
CID 136086995
N-(5-ethoxy-2-hydroxy-1H-indol-3-yl)acetamide
CID 1213078
(2E)-2-(5-methoxy-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazinecarboximidamide
CID 4113700
5-methoxy-3-[(4-propan-2-ylphenyl)diazenyl]-1H-indol-2-ol
CID 136082678
6-methoxy-3-phenyldiazenyl-1H-indol-2-ol
CID 136030662
1-[(Z)-(5-methoxy-2-oxo-indolin-3-ylidene)amino]-3-phenyl-thiourea
CID 3625367
4-[5-(3-hydroxypropoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
CID 90644225
4-[5-(2-hydroxyethoxy)-3-methyl-1H-indol-2-yl]benzene-1,2-diol
CID 90680769
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 136000183
5-methoxy-3-[(4-methoxyphenyl)diazenyl]-1H-indol-2-ol
CID 136082680
6-methoxy-3-[(4-propan-2-ylphenyl)diazenyl]-1H-indol-2-ol
CID 136082682

Frequently Asked Questions

What is the IUPAC name of 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol?
The IUPAC name of 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol (CID 136666218) is 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol.
What is the SMILES notation for 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol?
The canonical SMILES for 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol is COc1cccc(/N=N/c2c(O)[nH]c3cc4c(cc23)OCCCO4)c1.
What is the InChIKey of 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol?
The InChIKey is QYOOJDKZTKTOJF-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-23-12-5-2-4-11(8-12)20-21-17-13-9-15-16(25-7-3-6-24-15)10-14(13)19-18(17)22/h2,4-5,8-10,19,22H,3,6-7H2,1H3/b21-20+.
What are the key properties of 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol?
9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol has a molecular weight of 339.35 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3-methoxyphenyl)diazenyl]-2,3,4,7-tetrahydro-[1,4]dioxepino[2,3-f]indol-8-ol is sourced from PubChem (CID 136666218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).