ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate

C19H24N2O3 — CID 177397393

IUPACethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate
SMILESCCOC(=O)/C=C(\CCCO)[C@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H24N2O3/c1-2-24-17(23)12-13(6-5-11-22)18-19-15(9-10-20-18)14-7-3-4-8-16(14)21-19/h3-4,7-8,12,18,20-22H,2,5-6,9-11H2,1H3/b13-12+/t18-/m1/s1
InChIKeyAJTNDBYKEGVNQF-QFQMRYFISA-N
MW328.41 g/mol
LogP2.62
Rot. Bonds6

About ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate

ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate (PubChem CID 177397393) has the molecular formula C19H24N2O3 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate
PubChem CID177397393
Molecular FormulaC19H24N2O3
Molecular Weight328.41 g/mol
Exact Mass328.18
IUPAC Nameethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate
SMILESCCOC(=O)/C=C(\CCCO)[C@H]1NCCc2c1[nH]c1ccccc21
InChIInChI=1S/C19H24N2O3/c1-2-24-17(23)12-13(6-5-11-22)18-19-15(9-10-20-18)14-7-3-4-8-16(14)21-19/h3-4,7-8,12,18,20-22H,2,5-6,9-11H2,1H3/b13-12+/t18-/m1/s1
InChIKeyAJTNDBYKEGVNQF-QFQMRYFISA-N
XLogP2.62
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.62
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'}

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Related Compounds

ethyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate
CID 92857663
(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 697981
ethyl (E)-3-[(1S)-2,3,4,9-tetrahydro-1H-carbazol-1-yl]prop-2-enoate
CID 905333
benzyl (1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylate;hydrochloride
CID 141158550
N-tert-butyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 70041117
2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)acetamide
CID 86001661
(1S)-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 7262088
2-(3,4-dimethoxyphenyl)-1-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)ethanone
CID 141468668
(1R)-N-[(1R)-1-naphthalen-1-ylethyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxamide
CID 101454798
1-phenyl-2-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)propan-1-one;hydrochloride
CID 11772200
ethyl 2-[[2-methoxy-5-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)phenyl]methoxy]benzoate
CID 3847145
1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;hydrochloride
CID 6419924

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate?
The IUPAC name of ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate (CID 177397393) is ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate.
What is the SMILES notation for ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate?
The canonical SMILES for ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate is CCOC(=O)/C=C(\CCCO)[C@H]1NCCc2c1[nH]c1ccccc21.
What is the InChIKey of ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate?
The InChIKey is AJTNDBYKEGVNQF-QFQMRYFISA-N. The full InChI is InChI=1S/C19H24N2O3/c1-2-24-17(23)12-13(6-5-11-22)18-19-15(9-10-20-18)14-7-3-4-8-16(14)21-19/h3-4,7-8,12,18,20-22H,2,5-6,9-11H2,1H3/b13-12+/t18-/m1/s1.
What are the key properties of ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate?
ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate has a molecular weight of 328.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-hydroxy-3-[(1R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]hex-2-enoate is sourced from PubChem (CID 177397393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).