6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane

C22H25Cl2N3O3 — CID 153405373

IUPAC6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane
SMILESCC.O=C(NCc1cccc(Cl)c1)N1CCc2c([nH]c3c(O)cc(Cl)cc23)C1CO
InChIInChI=1S/C20H19Cl2N3O3.C2H6/c21-12-3-1-2-11(6-12)9-23-20(28)25-5-4-14-15-7-13(22)8-17(27)19(15)24-18(14)16(25)10-26;1-2/h1-3,6-8,16,24,26-27H,4-5,9-10H2,(H,23,28);1-2H3
InChIKeyINCCLPGZSUENMW-UHFFFAOYSA-N
MW450.37 g/mol
LogP5.01
Rot. Bonds3

About 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane

6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane (PubChem CID 153405373) has the molecular formula C22H25Cl2N3O3 and a molecular weight of 450.37 g/mol. Its IUPAC name is 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane.

Molecular Properties

Compound Name6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane
PubChem CID153405373
Molecular FormulaC22H25Cl2N3O3
Molecular Weight450.37 g/mol
Exact Mass449.13
IUPAC Name6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane
SMILESCC.O=C(NCc1cccc(Cl)c1)N1CCc2c([nH]c3c(O)cc(Cl)cc23)C1CO
InChIInChI=1S/C20H19Cl2N3O3.C2H6/c21-12-3-1-2-11(6-12)9-23-20(28)25-5-4-14-15-7-13(22)8-17(27)19(15)24-18(14)16(25)10-26;1-2/h1-3,6-8,16,24,26-27H,4-5,9-10H2,(H,23,28);1-2H3
InChIKeyINCCLPGZSUENMW-UHFFFAOYSA-N
XLogP5.01
TPSA88.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.37
LogP ≤ 55.01
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-N-(3-chloro-5-hydroxyphenyl)-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 146387778
N-[(3-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110312286
[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone
CID 146387748
1-N-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxamide
CID 108898738
N-[(3-chlorophenyl)methyl]piperidine-4-carboxamide
CID 16769351
N-[(3-chlorophenyl)methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 108898698
N-[(3-chlorophenyl)methyl]-4-ethylpiperazine-1-carboxamide
CID 110301174
3-[(3-chlorophenyl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62533279
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
N-[(3-chlorophenyl)methyl]-2-[2-(3-fluorophenyl)piperazin-1-yl]acetamide
CID 120756501
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064334
2-[(2S,3R)-2,3-bis(hydroxymethyl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]acetamide
CID 138029793

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane?
The IUPAC name of 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane (CID 153405373) is 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane.
What is the SMILES notation for 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane?
The canonical SMILES for 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane is CC.O=C(NCc1cccc(Cl)c1)N1CCc2c([nH]c3c(O)cc(Cl)cc23)C1CO.
What is the InChIKey of 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane?
The InChIKey is INCCLPGZSUENMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3.C2H6/c21-12-3-1-2-11(6-12)9-23-20(28)25-5-4-14-15-7-13(22)8-17(27)19(15)24-18(14)16(25)10-26;1-2/h1-3,6-8,16,24,26-27H,4-5,9-10H2,(H,23,28);1-2H3.
What are the key properties of 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane?
6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane has a molecular weight of 450.37 g/mol, XLogP of 5.01, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-chlorophenyl)methyl]-8-hydroxy-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide;ethane is sourced from PubChem (CID 153405373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).