(1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H15FN2O3 — CID 6353809

IUPAC(1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C18H15FN2O3/c19-10-3-1-9(2-4-10)16-17-13(8-15(21-16)18(23)24)12-7-11(22)5-6-14(12)20-17/h1-7,15-16,20-22H,8H2,(H,23,24)/t15-,16+/m0/s1
InChIKeySQBYUSFMJCOOHU-JKSUJKDBSA-N
MW326.33 g/mol
LogP2.70
Rot. Bonds2

About (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

(1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 6353809) has the molecular formula C18H15FN2O3 and a molecular weight of 326.33 g/mol. Its IUPAC name is (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID6353809
Molecular FormulaC18H15FN2O3
Molecular Weight326.33 g/mol
Exact Mass326.11
IUPAC Name(1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc(F)cc2)N1
InChIInChI=1S/C18H15FN2O3/c19-10-3-1-9(2-4-10)16-17-13(8-15(21-16)18(23)24)12-7-11(22)5-6-14(12)20-17/h1-7,15-16,20-22H,8H2,(H,23,24)/t15-,16+/m0/s1
InChIKeySQBYUSFMJCOOHU-JKSUJKDBSA-N
XLogP2.70
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 811568
(1S,3S)-1-(4-chlorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 744952
(1S,3S)-1-(4-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 712336
(1S,3R)-1-(2,4-dihydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 7032299
(1R,3S)-1-(2,4-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 118730145
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(1S,3R)-6-hydroxy-1-(1H-imidazol-5-ylmethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 161429414
(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 833897
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 6353809) is (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@@H]1Cc2c([nH]c3ccc(O)cc23)[C@@H](c2ccc(F)cc2)N1.
What is the InChIKey of (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is SQBYUSFMJCOOHU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H15FN2O3/c19-10-3-1-9(2-4-10)16-17-13(8-15(21-16)18(23)24)12-7-11(22)5-6-14(12)20-17/h1-7,15-16,20-22H,8H2,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 326.33 g/mol, XLogP of 2.70, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(4-fluorophenyl)-6-hydroxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 6353809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).