3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol

C12H13N4O+ — CID 135852417

IUPAC3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/N=N/C1=[NH+]CCC1
InChIInChI=1S/C12H12N4O/c17-12-11(16-15-10-6-3-7-13-10)8-4-1-2-5-9(8)14-12/h1-2,4-5,14,17H,3,6-7H2/p+1/b16-15+
InChIKeyMGMFULDEWHFDBW-FOCLMDBBSA-O
MW229.26 g/mol
LogP1.23
Rot. Bonds1

About 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol

3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol (PubChem CID 135852417) has the molecular formula C12H13N4O+ and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol
PubChem CID135852417
Molecular FormulaC12H13N4O+
Molecular Weight229.26 g/mol
Exact Mass229.11
IUPAC Name3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol
SMILESOc1[nH]c2ccccc2c1/N=N/C1=[NH+]CCC1
InChIInChI=1S/C12H12N4O/c17-12-11(16-15-10-6-3-7-13-10)8-4-1-2-5-9(8)14-12/h1-2,4-5,14,17H,3,6-7H2/p+1/b16-15+
InChIKeyMGMFULDEWHFDBW-FOCLMDBBSA-O
XLogP1.23
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[(4-fluorophenyl)diazenyl]-1H-indol-2-ol
CID 5159433
3-[(4-tert-butylphenyl)diazenyl]-1H-indol-2-ol
CID 3565046
(2-hydroxy-1H-indol-3-yl)iminothiourea
CID 690109
1,3-bis[(2-hydroxy-1H-indol-3-yl)imino]thiourea;oxolane
CID 139083842
2-[(2-hydroxy-1H-indol-3-yl)diazenyl]benzoic acid
CID 3784946
3-(pyridin-3-yldiazenyl)-1H-indol-2-ol
CID 136860029
N-[(2-hydroxy-1H-indol-3-yl)imino]cyclopropanecarboxamide
CID 922351
3-[(6-chloro-2-pyridinyl)diazenyl]-1H-indol-2-ol
CID 135659249
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-pyrrolidin-1-ylacetamide
CID 3070816
2-[4-[2-[(2-hydroxy-1H-indol-3-yl)diazenyl]-2-oxoacetyl]piperazin-1-yl]-N-[(2-hydroxy-1H-indol-3-yl)imino]-2-oxoacetamide
CID 137274442
3-[(8-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)diazenyl]-1H-indol-2-ol
CID 146025558
1-[(2-hydroxy-1H-indol-3-yl)imino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 135816103

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol?
The IUPAC name of 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol (CID 135852417) is 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol is Oc1[nH]c2ccccc2c1/N=N/C1=[NH+]CCC1.
What is the InChIKey of 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol?
The InChIKey is MGMFULDEWHFDBW-FOCLMDBBSA-O. The full InChI is InChI=1S/C12H12N4O/c17-12-11(16-15-10-6-3-7-13-10)8-4-1-2-5-9(8)14-12/h1-2,4-5,14,17H,3,6-7H2/p+1/b16-15+.
What are the key properties of 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol?
3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol has a molecular weight of 229.26 g/mol, XLogP of 1.23, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-pyrrol-1-ium-5-yldiazenyl)-1H-indol-2-ol is sourced from PubChem (CID 135852417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).