6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

C19H17Cl2N3O3 — CID 146387778

IUPAC6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1cc(O)cc(Cl)c1)N1CCc2c([nH]c3ccc(Cl)cc23)C1CO
InChIInChI=1S/C19H17Cl2N3O3/c20-10-1-2-16-15(7-10)14-3-4-24(17(9-25)18(14)23-16)19(27)22-12-5-11(21)6-13(26)8-12/h1-2,5-8,17,23,25-26H,3-4,9H2,(H,22,27)
InChIKeyZQFINRCOVAACRC-UHFFFAOYSA-N
MW406.27 g/mol
LogP4.30
Rot. Bonds2

About 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide

6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (PubChem CID 146387778) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
PubChem CID146387778
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
SMILESO=C(Nc1cc(O)cc(Cl)c1)N1CCc2c([nH]c3ccc(Cl)cc23)C1CO
InChIInChI=1S/C19H17Cl2N3O3/c20-10-1-2-16-15(7-10)14-3-4-24(17(9-25)18(14)23-16)19(27)22-12-5-11(21)6-13(26)8-12/h1-2,5-8,17,23,25-26H,3-4,9H2,(H,22,27)
InChIKeyZQFINRCOVAACRC-UHFFFAOYSA-N
XLogP4.30
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone
CID 146387748
2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide
CID 146387637
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
N-(3,5-dichlorophenyl)-6-methoxy-1-(trifluoromethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 66871556
6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane
CID 153405373
6-chloro-1-(4-fluorophenyl)-N-(3-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920906
6-chloro-1-(4-fluorophenyl)-N-(3-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920861
2-[6-chloro-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde
CID 153405510
N-(3,4-dichlorophenyl)-1-[(dimethylamino)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 44533104
[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(furan-2-yl)methanone
CID 71556925
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
(1S)-6-chloro-N-(2,5-dimethoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 92745501

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The IUPAC name of 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide (CID 146387778) is 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide.
What is the SMILES notation for 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The canonical SMILES for 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is O=C(Nc1cc(O)cc(Cl)c1)N1CCc2c([nH]c3ccc(Cl)cc23)C1CO.
What is the InChIKey of 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
The InChIKey is ZQFINRCOVAACRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c20-10-1-2-16-15(7-10)14-3-4-24(17(9-25)18(14)23-16)19(27)22-12-5-11(21)6-13(26)8-12/h1-2,5-8,17,23,25-26H,3-4,9H2,(H,22,27).
What are the key properties of 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide?
6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide has a molecular weight of 406.27 g/mol, XLogP of 4.30, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide is sourced from PubChem (CID 146387778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).