2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide

C20H19Cl2N3O3 — CID 146387637

IUPAC2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide
SMILESO=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1CO)Nc1ccc(Cl)cc1O
InChIInChI=1S/C20H19Cl2N3O3/c21-11-1-3-15-14(7-11)13-5-6-25(17(10-26)20(13)24-15)9-19(28)23-16-4-2-12(22)8-18(16)27/h1-4,7-8,17,24,26-27H,5-6,9-10H2,(H,23,28)
InChIKeyNZNYKSWWJNEXHK-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.71
Rot. Bonds4

About 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide

2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide (PubChem CID 146387637) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide
PubChem CID146387637
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide
SMILESO=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1CO)Nc1ccc(Cl)cc1O
InChIInChI=1S/C20H19Cl2N3O3/c21-11-1-3-15-14(7-11)13-5-6-25(17(10-26)20(13)24-15)9-19(28)23-16-4-2-12(22)8-18(16)27/h1-4,7-8,17,24,26-27H,5-6,9-10H2,(H,23,28)
InChIKeyNZNYKSWWJNEXHK-UHFFFAOYSA-N
XLogP3.71
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 146387778
[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-2-[2-(3-chloroanilino)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]acetaldehyde
CID 153405510
[6-chloro-2-[2-[(5-chloro-6-ethoxy-2-pyridinyl)amino]ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]methanol
CID 146387857
cyclopropylmethyl 6-chloro-1-(4-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 77457758
6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane
CID 153405373
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone
CID 71558823
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanone
CID 59597068
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(4,4-difluoropiperidin-1-yl)ethanone
CID 71557229
3-chloro-N-(4-chloro-2-hydroxyphenyl)propanamide
CID 95909610
N-(2,5-dichlorophenyl)-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116637787
methyl 2-[(2S)-1-[2-(2,5-dichloroanilino)-2-oxoethyl]-3-oxopiperazin-2-yl]acetate
CID 8560905

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide?
The IUPAC name of 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide (CID 146387637) is 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide is O=C(CN1CCc2c([nH]c3ccc(Cl)cc23)C1CO)Nc1ccc(Cl)cc1O.
What is the InChIKey of 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide?
The InChIKey is NZNYKSWWJNEXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-11-1-3-15-14(7-11)13-5-6-25(17(10-26)20(13)24-15)9-19(28)23-16-4-2-12(22)8-18(16)27/h1-4,7-8,17,24,26-27H,5-6,9-10H2,(H,23,28).
What are the key properties of 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide?
2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide has a molecular weight of 420.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide is sourced from PubChem (CID 146387637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).