(1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

C18H15BrN2O3 — CID 7076243

IUPAC(1R,3S)-1-(5-bromo-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](c2cc(Br)ccc2O)[NH2+]1
InChIInChI=1S/C18H15BrN2O3/c19-9-5-6-15(22)12(7-9)17-16-11(8-14(21-17)18(23)24)10-3-1-2-4-13(10)20-16/h1-7,14,17,20-22H,8H2,(H,23,24)/t14-,17+/m0/s1
InChIKeyVKCHTYMIWIYDGN-WMLDXEAASA-N
MW387.23 g/mol
LogP0.96
Rot. Bonds2

About (1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate

(1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (PubChem CID 7076243) has the molecular formula C18H15BrN2O3 and a molecular weight of 387.23 g/mol. Its IUPAC name is (1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate.

Molecular Properties

Compound Name(1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
PubChem CID7076243
Molecular FormulaC18H15BrN2O3
Molecular Weight387.23 g/mol
Exact Mass386.03
IUPAC Name(1R,3S)-1-(5-bromo-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](c2cc(Br)ccc2O)[NH2+]1
InChIInChI=1S/C18H15BrN2O3/c19-9-5-6-15(22)12(7-9)17-16-11(8-14(21-17)18(23)24)10-3-1-2-4-13(10)20-16/h1-7,14,17,20-22H,8H2,(H,23,24)/t14-,17+/m0/s1
InChIKeyVKCHTYMIWIYDGN-WMLDXEAASA-N
XLogP0.96
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 50.96
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-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 7076242
(1R,3S)-1-(2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6935912
(1S,3S)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6951631
(1S,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943515
(1S,3S)-1-(2-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6943472
(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
1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 5158794
(3S)-1-(3-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 44660788
(1R,3R)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate
CID 6920042
(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-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The IUPAC name of (1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate (CID 7076243) is (1R,3S)-1-(5-bromo-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-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The canonical SMILES for (1R,3S)-1-(5-bromo-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](c2cc(Br)ccc2O)[NH2+]1.
What is the InChIKey of (1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
The InChIKey is VKCHTYMIWIYDGN-WMLDXEAASA-N. The full InChI is InChI=1S/C18H15BrN2O3/c19-9-5-6-15(22)12(7-9)17-16-11(8-14(21-17)18(23)24)10-3-1-2-4-13(10)20-16/h1-7,14,17,20-22H,8H2,(H,23,24)/t14-,17+/m0/s1.
What are the key properties of (1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate?
(1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate has a molecular weight of 387.23 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(5-bromo-2-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-2-ium-3-carboxylate is sourced from PubChem (CID 7076243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).