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

C17H18N2O4 — CID 11034368

IUPAC(1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOC(=O)/C=C/C[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C17H18N2O4/c1-23-15(20)8-4-7-13-16-11(9-14(18-13)17(21)22)10-5-2-3-6-12(10)19-16/h2-6,8,13-14,18-19H,7,9H2,1H3,(H,21,22)/b8-4+/t13-,14+/m0/s1
InChIKeyIFNJEEKJXYIXAO-JFILWDKHSA-N
MW314.34 g/mol
LogP1.93
Rot. Bonds4

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

(1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 11034368) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name(1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID11034368
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name(1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESCOC(=O)/C=C/C[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21
InChIInChI=1S/C17H18N2O4/c1-23-15(20)8-4-7-13-16-11(9-14(18-13)17(21)22)10-5-2-3-6-12(10)19-16/h2-6,8,13-14,18-19H,7,9H2,1H3,(H,21,22)/b8-4+/t13-,14+/m0/s1
InChIKeyIFNJEEKJXYIXAO-JFILWDKHSA-N
XLogP1.93
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;1-(2-methylpropyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 23724351
methyl (1R,3S)-1-(2,2-diphenylethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 102026942
methyl 1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 12789154
methyl (1S,3R)-1-(hydroxymethyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 54222807
(1S,3S)-1-(4-methoxycarbonylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 6996466
methyl (1R,3R)-1-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 40535432
methyl (1R,3S)-1-pentyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 101248580
(1S,3R)-1-(2-bromophenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 987156
(1R,3R)-1-(4-ethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 883655
(1S,3S)-1-benzoyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 40548372
(1S,3R)-1-(2-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 854864
methyl (1R,3R)-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
CID 736463

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid (CID 11034368) is (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is COC(=O)/C=C/C[C@@H]1N[C@@H](C(=O)O)Cc2c1[nH]c1ccccc21.
What is the InChIKey of (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is IFNJEEKJXYIXAO-JFILWDKHSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-23-15(20)8-4-7-13-16-11(9-14(18-13)17(21)22)10-5-2-3-6-12(10)19-16/h2-6,8,13-14,18-19H,7,9H2,1H3,(H,21,22)/b8-4+/t13-,14+/m0/s1.
What are the key properties of (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid?
(1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-[(E)-4-methoxy-4-oxobut-2-enyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 11034368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).