3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile

C12H11N5O2 — CID 170827417

IUPAC3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(O)C(O)CN=[N+]=[N-])c2c1
InChIInChI=1S/C12H11N5O2/c13-4-7-1-2-10-8(3-7)9(5-15-10)12(19)11(18)6-16-17-14/h1-3,5,11-12,15,18-19H,6H2
InChIKeyMXABHEZDLJFTSD-UHFFFAOYSA-N
MW257.25 g/mol
LogP1.74
Rot. Bonds4

About 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile

3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile (PubChem CID 170827417) has the molecular formula C12H11N5O2 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile
PubChem CID170827417
Molecular FormulaC12H11N5O2
Molecular Weight257.25 g/mol
Exact Mass257.09
IUPAC Name3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(C(O)C(O)CN=[N+]=[N-])c2c1
InChIInChI=1S/C12H11N5O2/c13-4-7-1-2-10-8(3-7)9(5-15-10)12(19)11(18)6-16-17-14/h1-3,5,11-12,15,18-19H,6H2
InChIKeyMXABHEZDLJFTSD-UHFFFAOYSA-N
XLogP1.74
TPSA128.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

4-(3-azido-1,2-dihydroxypropyl)-3-(trifluoromethyl)benzonitrile
CID 170826927
3-(5-cyano-1H-indol-3-yl)-2,3-dihydroxypropanoic acid
CID 170825364
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
3-(3-azido-1,2-dihydroxypropyl)-5-chlorobenzonitrile
CID 170826051
3-(1-phenylprop-2-enyl)-1H-indole-5-carbonitrile
CID 102393521
ethane;3-methyl-1H-indole-5-carbonitrile
CID 142817780
3-(3-azido-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 170826929
3-azido-1-(5-bromo-2-fluorophenyl)propane-1,2-diol
CID 170827097
3-(3,5-diaminobenzoyl)-1H-indole-5-carbonitrile
CID 107920935
5-(3-azido-1,2-dihydroxypropyl)pyridine-2-carbonitrile
CID 170825675
2-(3-azido-1,2-dihydroxypropyl)-1H-pyridin-4-one
CID 170825527
3-acetyl-1H-indole-5-carbonitrile
CID 28505

Frequently Asked Questions

What is the IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile (CID 170827417) is 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(C(O)C(O)CN=[N+]=[N-])c2c1.
What is the InChIKey of 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile?
The InChIKey is MXABHEZDLJFTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2/c13-4-7-1-2-10-8(3-7)9(5-15-10)12(19)11(18)6-16-17-14/h1-3,5,11-12,15,18-19H,6H2.
What are the key properties of 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile?
3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile has a molecular weight of 257.25 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azido-1,2-dihydroxypropyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 170827417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).