(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H16N2O3 — CID 811568

IUPAC(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(O)c2)N1
InChIInChI=1S/C18H16N2O3/c21-11-5-3-4-10(8-11)16-17-13(9-15(20-16)18(22)23)12-6-1-2-7-14(12)19-17/h1-8,15-16,19-21H,9H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyKLUQZQYGFCCIQN-HOTGVXAUSA-N
MW308.34 g/mol
LogP2.56
Rot. Bonds2

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

(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 811568) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID811568
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(O)c2)N1
InChIInChI=1S/C18H16N2O3/c21-11-5-3-4-10(8-11)16-17-13(9-15(20-16)18(22)23)12-6-1-2-7-14(12)19-17/h1-8,15-16,19-21H,9H2,(H,22,23)/t15-,16-/m0/s1
InChIKeyKLUQZQYGFCCIQN-HOTGVXAUSA-N
XLogP2.56
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.56
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

1-(3-iodophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 5196840
(1R,3R)-1-(4-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 2246123
(1S,3R)-1-(2,4-dihydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 7032299
(1S,3R)-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 745288
1-thiophen-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4554336
(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
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
1-(4-methoxy-3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 3405679
1-(2-methyl-1,3-dihydroisoindol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 67677960
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(1R,3S)-1-(2,4-difluorophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 118730145

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 811568) is (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cccc(O)c2)N1.
What is the InChIKey of (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is KLUQZQYGFCCIQN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H16N2O3/c21-11-5-3-4-10(8-11)16-17-13(9-15(20-16)18(22)23)12-6-1-2-7-14(12)19-17/h1-8,15-16,19-21H,9H2,(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.56, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(3-hydroxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 811568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).