(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

C18H16N2O3 — CID 6935912

IUPAC(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)[NH2+]1
InChIInChI=1S/C18H16N2O3/c21-15-8-4-2-6-11(15)16-17-12(9-14(20-16)18(22)23)10-5-1-3-7-13(10)19-17/h1-8,14,16,19-21H,9H2,(H,22,23)/t14-,16+/m0/s1
InChIKeyOBBYLBAQSYGCOE-GOEBONIOSA-N
MW308.34 g/mol
LogP0.20
Rot. Bonds2

About (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 6935912) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Name(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID6935912
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)[NH2+]1
InChIInChI=1S/C18H16N2O3/c21-15-8-4-2-6-11(15)16-17-12(9-14(20-16)18(22)23)10-5-1-3-7-13(10)19-17/h1-8,14,16,19-21H,9H2,(H,22,23)/t14-,16+/m0/s1
InChIKeyOBBYLBAQSYGCOE-GOEBONIOSA-N
XLogP0.20
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(1S,3S)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6951631
(1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7076243
(1S,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7076242
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
(1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943515
(1R,3S)-1-pyridin-4-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6990019
(1S,3R)-1-(2,4-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6962235
(1R,3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-1,3-dicarboxylate
CID 6997617
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
(3S)-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 44660788
1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 5158794
(1S,3R)-1-(3-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935830

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 6935912) is (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.
What is the SMILES notation for (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is O=C([O-])[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2O)[NH2+]1.
What is the InChIKey of (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is OBBYLBAQSYGCOE-GOEBONIOSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-15-8-4-2-6-11(15)16-17-12(9-14(20-16)18(22)23)10-5-1-3-7-13(10)19-17/h1-8,14,16,19-21H,9H2,(H,22,23)/t14-,16+/m0/s1.
What are the key properties of (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 0.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 6935912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).