[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone

C20H18Cl2N2O2 — CID 146387748

IUPAC[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2CO)c1
InChIInChI=1S/C20H18Cl2N2O2/c1-11-6-12(8-14(22)7-11)20(26)24-5-4-15-16-9-13(21)2-3-17(16)23-19(15)18(24)10-25/h2-3,6-9,18,23,25H,4-5,10H2,1H3
InChIKeyVTNBQSJZJAQVRA-UHFFFAOYSA-N
MW389.28 g/mol
LogP4.52
Rot. Bonds2

About [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone

[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone (PubChem CID 146387748) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone.

Molecular Properties

Compound Name[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone
PubChem CID146387748
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone
SMILESCc1cc(Cl)cc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2CO)c1
InChIInChI=1S/C20H18Cl2N2O2/c1-11-6-12(8-14(22)7-11)20(26)24-5-4-15-16-9-13(21)2-3-17(16)23-19(15)18(24)10-25/h2-3,6-9,18,23,25H,4-5,10H2,1H3
InChIKeyVTNBQSJZJAQVRA-UHFFFAOYSA-N
XLogP4.52
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.28
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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
[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-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-(3-fluoroazetidin-1-yl)ethanone
CID 71558823
6-chloro-N-(4-chlorophenyl)-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 20920912
2-[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-N-(4-chloro-2-hydroxyphenyl)acetamide
CID 146387637
[3-chloro-5-(hydroxymethyl)phenyl]-(6-chloro-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 146387934
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
1-(7-chloro-2,4-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)ethanone
CID 141146228
1-[6-chloro-1-(2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-3-(4-fluoropiperidin-1-yl)propan-1-one
CID 78111107
[4-(6-chloro-2-ethoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)phenyl]-oxidoazanium
CID 140571917
ethyl 2-[[(1R)-6-chloro-1-(4-methylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl]amino]acetate
CID 92706557
(3-chloro-5-methylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635898

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone?
The IUPAC name of [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone (CID 146387748) is [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone.
What is the SMILES notation for [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone?
The canonical SMILES for [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone is Cc1cc(Cl)cc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2CO)c1.
What is the InChIKey of [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone?
The InChIKey is VTNBQSJZJAQVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-11-6-12(8-14(22)7-11)20(26)24-5-4-15-16-9-13(21)2-3-17(16)23-19(15)18(24)10-25/h2-3,6-9,18,23,25H,4-5,10H2,1H3.
What are the key properties of [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone?
[6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone has a molecular weight of 389.28 g/mol, XLogP of 4.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(3-chloro-5-methylphenyl)methanone is sourced from PubChem (CID 146387748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).