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

C18H15N3O4 — CID 833897

IUPAC(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C18H15N3O4/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/h1-8,15-16,19-20H,9H2,(H,22,23)/t15-,16+/m1/s1
InChIKeyAALNRUIGJWDXQO-CVEARBPZSA-N
MW337.34 g/mol
LogP2.76
Rot. Bonds3

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

(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 833897) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID833897
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Name(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc([N+](=O)[O-])cc2)N1
InChIInChI=1S/C18H15N3O4/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/h1-8,15-16,19-20H,9H2,(H,22,23)/t15-,16+/m1/s1
InChIKeyAALNRUIGJWDXQO-CVEARBPZSA-N
XLogP2.76
TPSA108.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 134849253
(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
(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]propanoic acid
CID 141429944
(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-[4-[hydroxy(oxido)amino]phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 163178179
(2S)-2-[[(1R,3S)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-phenylpropanoic acid
CID 141429938
(1S,3R)-1-[4-(dimethylamino)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 906115
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
1-[4-(dimethylsulfamoyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 4555363
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 833897) is (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3R)-1-(4-nitrophenyl)-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](c2ccc([N+](=O)[O-])cc2)N1.
What is the InChIKey of (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is AALNRUIGJWDXQO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H15N3O4/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/h1-8,15-16,19-20H,9H2,(H,22,23)/t15-,16+/m1/s1.
What are the key properties of (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 337.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-nitrophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 833897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).