1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

C18H16N3O4- — CID 163178179

IUPAC1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(N([O-])O)cc2)N1
InChIInChI=1S/C18H16N3O4/c22-18(23)15-9-13-12-3-1-2-4-14(12)19-17(13)16(20-15)10-5-7-11(8-6-10)21(24)25/h1-8,15-16,19-20,24H,9H2,(H,22,23)/q-1
InChIKeyBHBYBDCQKCPPSJ-UHFFFAOYSA-N
MW338.34 g/mol
LogP2.55
Rot. Bonds3

About 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid

1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 163178179) has the molecular formula C18H16N3O4- and a molecular weight of 338.34 g/mol. Its IUPAC name is 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID163178179
Molecular FormulaC18H16N3O4-
Molecular Weight338.34 g/mol
Exact Mass338.11
IUPAC Name1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(N([O-])O)cc2)N1
InChIInChI=1S/C18H16N3O4/c22-18(23)15-9-13-12-3-1-2-4-14(12)19-17(13)16(20-15)10-5-7-11(8-6-10)21(24)25/h1-8,15-16,19-20,24H,9H2,(H,22,23)/q-1
InChIKeyBHBYBDCQKCPPSJ-UHFFFAOYSA-N
XLogP2.55
TPSA111.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(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-(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-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 833897
(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555363
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
1-(1,3-benzodioxol-5-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid;hydrochloride
CID 143079480
1-thiophen-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4554336

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 163178179) is 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(N([O-])O)cc2)N1.
What is the InChIKey of 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is BHBYBDCQKCPPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3O4/c22-18(23)15-9-13-12-3-1-2-4-14(12)19-17(13)16(20-15)10-5-7-11(8-6-10)21(24)25/h1-8,15-16,19-20,24H,9H2,(H,22,23)/q-1.
What are the key properties of 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 338.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 163178179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).