21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid

C20H14N2O4 — CID 73254373

IUPAC21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)-c2c(O)c3ccccc3c(=O)n21
InChIInChI=1S/C20H14N2O4/c23-18-11-6-1-2-7-12(11)19(24)22-15(20(25)26)9-13-10-5-3-4-8-14(10)21-16(13)17(18)22/h1-8,15,21,23H,9H2,(H,25,26)
InChIKeyFNAHVCQRCYNMPV-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.04
Rot. Bonds1

About 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid

21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid (PubChem CID 73254373) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid.

Molecular Properties

Compound Name21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid
PubChem CID73254373
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)-c2c(O)c3ccccc3c(=O)n21
InChIInChI=1S/C20H14N2O4/c23-18-11-6-1-2-7-12(11)19(24)22-15(20(25)26)9-13-10-5-3-4-8-14(10)21-16(13)17(18)22/h1-8,15,21,23H,9H2,(H,25,26)
InChIKeyFNAHVCQRCYNMPV-UHFFFAOYSA-N
XLogP3.04
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3602824
phenyl (6S)-3-acetyl-4-oxo-7,12-dihydro-6H-indolo[2,3-a]quinolizine-6-carboxylate
CID 141419168
(3S)-2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 57400765
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
1,2,3,6-tetrahydroazepino[4,5-b]indole-2,5-dicarboxylic acid
CID 66768541
(1S,3S)-2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 6968378
(1S)-1-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 174981091
(1S,3S)-2-methylsulfanylcarbothioyl-1-propyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid
CID 86741154
1-(2-acetyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-3-yl)ethanone
CID 18717677
(5R,11bR)-3-oxo-1,2,5,6,11,11b-hexahydroindolizino[8,7-b]indole-5-carboxylate
CID 6995637
4,4-dideuterio-3,9-dihydro-1H-pyrido[3,4-b]indole-2,3-dicarboxylic acid
CID 175928782

Frequently Asked Questions

What is the IUPAC name of 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid?
The IUPAC name of 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid (CID 73254373) is 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid.
What is the SMILES notation for 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid?
The canonical SMILES for 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid is O=C(O)C1Cc2c([nH]c3ccccc23)-c2c(O)c3ccccc3c(=O)n21.
What is the InChIKey of 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid?
The InChIKey is FNAHVCQRCYNMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4/c23-18-11-6-1-2-7-12(11)19(24)22-15(20(25)26)9-13-10-5-3-4-8-14(10)21-16(13)17(18)22/h1-8,15,21,23H,9H2,(H,25,26).
What are the key properties of 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid?
21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 21-hydroxy-14-oxo-11,12-dihydro-3H-yohimban-12-carboxylic acid is sourced from PubChem (CID 73254373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).