[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium

C20H20ClN3O3 — CID 140571917

IUPAC[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([NH2+][O-])cc1
InChIInChI=1S/C20H20ClN3O3/c1-2-27-20(25)24-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(24)12-3-6-14(23-26)7-4-12/h3-8,11,19,22H,2,9-10,23H2,1H3
InChIKeyGGTNYEXHRDHWLR-UHFFFAOYSA-N
MW385.85 g/mol
LogP3.62
Rot. Bonds3

About [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium

[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium (PubChem CID 140571917) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium.

Molecular Properties

Compound Name[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium
PubChem CID140571917
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium
SMILESCCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([NH2+][O-])cc1
InChIInChI=1S/C20H20ClN3O3/c1-2-27-20(25)24-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(24)12-3-6-14(23-26)7-4-12/h3-8,11,19,22H,2,9-10,23H2,1H3
InChIKeyGGTNYEXHRDHWLR-UHFFFAOYSA-N
XLogP3.62
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium
CID 143535953
butyl 6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143312855
cyclopropylmethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457758
ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706557
ethyl 2-[[(1S)-6-chloro-1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706550
ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 59421549
ethyl 6-chloro-1-[4-[3-hydroxy-4-(methoxycarbonylamino)butoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457789
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
ethyl 6-chloro-1-[4-(3-hydroxy-4-morpholin-4-ylbutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457722
(1-methylcyclopropyl)methyl 1-[4-[2,2-bis(hydroxymethyl)butoxy]phenyl]-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457769
ethyl 6-chloro-1-[3-[2-(2-hydroxyethylamino)ethylcarbamoyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 143111264
(4-chlorophenyl) 6-chloro-1-[4-(2-methylpropyl)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90841577

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium?
The IUPAC name of [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium (CID 140571917) is [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium.
What is the SMILES notation for [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium?
The canonical SMILES for [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium is CCOC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([NH2+][O-])cc1.
What is the InChIKey of [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium?
The InChIKey is GGTNYEXHRDHWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-2-27-20(25)24-10-9-15-16-11-13(21)5-8-17(16)22-18(15)19(24)12-3-6-14(23-26)7-4-12/h3-8,11,19,22H,2,9-10,23H2,1H3.
What are the key properties of [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium?
[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium has a molecular weight of 385.85 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium is sourced from PubChem (CID 140571917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).