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

C20H20Cl2N3O3+ — CID 143535953

IUPAC[4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium
SMILESO=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([NH2+]O)cc1
InChIInChI=1S/C20H19Cl2N3O3/c21-8-10-28-20(26)25-9-7-15-16-11-13(22)3-6-17(16)23-18(15)19(25)12-1-4-14(24-27)5-2-12/h1-6,11,19,23-24,27H,7-10H2/p+1
InChIKeyFHJRILGSQMWUEN-UHFFFAOYSA-O
MW421.30 g/mol
LogP3.73
Rot. Bonds4

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

[4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium (PubChem CID 143535953) has the molecular formula C20H20Cl2N3O3+ and a molecular weight of 421.30 g/mol. Its IUPAC name is [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium.

Molecular Properties

Compound Name[4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium
PubChem CID143535953
Molecular FormulaC20H20Cl2N3O3+
Molecular Weight421.30 g/mol
Exact Mass420.09
IUPAC Name[4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium
SMILESO=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([NH2+]O)cc1
InChIInChI=1S/C20H19Cl2N3O3/c21-8-10-28-20(26)25-9-7-15-16-11-13(22)3-6-17(16)23-18(15)19(25)12-1-4-14(24-27)5-2-12/h1-6,11,19,23-24,27H,7-10H2/p+1
InChIKeyFHJRILGSQMWUEN-UHFFFAOYSA-O
XLogP3.73
TPSA82.17 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium
CID 140571917
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
2-chloroethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethenyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-fluoroethyl 6-chloro-1-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 158259235
cyclopropylmethyl 6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91015514
lithium 6-[4-[6-chloro-2-(2-methoxyethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]hexyl-(3-methoxypropyl)azanide
CID 143312879
(4-chlorophenyl) (1R)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 67986221
(4-chlorophenyl) (1S)-6-chloro-1-[4-(4-hydroxybutoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 89004620
2-chloroethyl 6-chloro-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 1-(4-bromophenyl)-6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;ethyl 6-chloro-1-(3-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(2,3-difluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;methyl 6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 161247912
(4-chlorophenyl) 6-chloro-1-[4-[2-(2-methoxyethoxy)-2-oxoethyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 91325648
2-methoxyethyl 6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11237728
(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-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium?
The IUPAC name of [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium (CID 143535953) is [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium.
What is the SMILES notation for [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium?
The canonical SMILES for [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium is O=C(OCCCl)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc([NH2+]O)cc1.
What is the InChIKey of [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium?
The InChIKey is FHJRILGSQMWUEN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-8-10-28-20(26)25-9-7-15-16-11-13(22)3-6-17(16)23-18(15)19(25)12-1-4-14(24-27)5-2-12/h1-6,11,19,23-24,27H,7-10H2/p+1.
What are the key properties of [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium?
[4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium has a molecular weight of 421.30 g/mol, XLogP of 3.73, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-chloro-2-(2-chloroethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-hydroxyazanium is sourced from PubChem (CID 143535953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).