3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol

C18H17N5O — CID 159555416

IUPAC3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol
SMILESOCc1c[nH]c2ccccc12.[N-]=[N+]=NCc1c[nH]c2ccccc12
InChIInChI=1S/C9H8N4.C9H9NO/c10-13-12-6-7-5-11-9-4-2-1-3-8(7)9;11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,11H,6H2;1-5,10-11H,6H2
InChIKeyMFXSNRUMADROPO-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.64
Rot. Bonds3

About 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol

3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol (PubChem CID 159555416) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol.

Molecular Properties

Compound Name3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol
PubChem CID159555416
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol
SMILESOCc1c[nH]c2ccccc12.[N-]=[N+]=NCc1c[nH]c2ccccc12
InChIInChI=1S/C9H8N4.C9H9NO/c10-13-12-6-7-5-11-9-4-2-1-3-8(7)9;11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,11H,6H2;1-5,10-11H,6H2
InChIKeyMFXSNRUMADROPO-UHFFFAOYSA-N
XLogP4.64
TPSA100.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(2-azidoethyl)-3-(1H-indol-3-yl)propanamide
CID 61342489
CID 135044640
CID 135044640
2-(1H-indol-3-yl)ethanol;nitrous acid
CID 162624024
(1H-indol-3-ylmethylamino)methanol
CID 115228988
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
[2-[2-[2-(1H-indol-3-yl)ethylamino]ethyl]phenyl]methanol
CID 71385029
2-azido-3-(1H-indol-3-yl)-N-methylpropanamide
CID 166796115
1H-indol-3-ylmethylphosphane;hydrochloride
CID 173452856
1H-indol-3-ylmethanamine;hydrochloride
CID 52986033
2-(1H-indol-3-ylmethyl)prop-2-enenitrile
CID 101351903

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol?
The IUPAC name of 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol (CID 159555416) is 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol.
What is the SMILES notation for 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol?
The canonical SMILES for 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol is OCc1c[nH]c2ccccc12.[N-]=[N+]=NCc1c[nH]c2ccccc12.
What is the InChIKey of 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol?
The InChIKey is MFXSNRUMADROPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4.C9H9NO/c10-13-12-6-7-5-11-9-4-2-1-3-8(7)9;11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,11H,6H2;1-5,10-11H,6H2.
What are the key properties of 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol?
3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol has a molecular weight of 319.37 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-1H-indole;1H-indol-3-ylmethanol is sourced from PubChem (CID 159555416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).