2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile

C15H14N2O3 — CID 171871257

IUPAC2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3=O
InChIInChI=1S/C15H14N2O3/c16-7-13(19)15(20)8-4-5-11-10(6-8)9-2-1-3-12(18)14(9)17-11/h4-6,13,15,17,19-20H,1-3H2
InChIKeyFENCJLMGDWMQBO-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.60
Rot. Bonds2

About 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile

2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile (PubChem CID 171871257) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
PubChem CID171871257
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3=O
InChIInChI=1S/C15H14N2O3/c16-7-13(19)15(20)8-4-5-11-10(6-8)9-2-1-3-12(18)14(9)17-11/h4-6,13,15,17,19-20H,1-3H2
InChIKeyFENCJLMGDWMQBO-UHFFFAOYSA-N
XLogP1.60
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 171871224
ethyl 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanoate
CID 171867124
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
CID 171871070
6-(3-sulfanylprop-1-ynyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 169487550
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
2-methoxy-7,8,9,10-tetrahydro-5H-cyclohepta[b]indol-6-one
CID 12673419
6-(2-adamantyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 2829068
7-fluoro-2,4-dihydro-1H-cyclopenta[b]indol-3-one
CID 51052054
6-(4-chlorobut-1-enyl)-2,3,4,9-tetrahydrocarbazol-1-one
CID 170500123
5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 171871058
S-[3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)prop-2-enyl] ethanethioate
CID 169458208
2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile
CID 171870961

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile (CID 171871257) is 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile is N#CC(O)C(O)c1ccc2[nH]c3c(c2c1)CCCC3=O.
What is the InChIKey of 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile?
The InChIKey is FENCJLMGDWMQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3/c16-7-13(19)15(20)8-4-5-11-10(6-8)9-2-1-3-12(18)14(9)17-11/h4-6,13,15,17,19-20H,1-3H2.
What are the key properties of 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile?
2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile has a molecular weight of 270.29 g/mol, XLogP of 1.60, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile is sourced from PubChem (CID 171871257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).