[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone

C24H26ClN3O2 — CID 59597152

IUPAC[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)CC1
InChIInChI=1S/C24H26ClN3O2/c1-27-10-7-15(8-11-27)24(30)28-12-9-19-20-14-17(25)5-6-21(20)26-22(19)23(28)16-3-2-4-18(29)13-16/h2-6,13-15,23,26,29H,7-12H2,1H3
InChIKeyZYKYTUQRZPIUOW-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.34
Rot. Bonds2

About [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone

[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone (PubChem CID 59597152) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
PubChem CID59597152
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone
SMILESCN1CCC(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)CC1
InChIInChI=1S/C24H26ClN3O2/c1-27-10-7-15(8-11-27)24(30)28-12-9-19-20-14-17(25)5-6-21(20)26-22(19)23(28)16-3-2-4-18(29)13-16/h2-6,13-15,23,26,29H,7-12H2,1H3
InChIKeyZYKYTUQRZPIUOW-UHFFFAOYSA-N
XLogP4.34
TPSA59.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone?
The IUPAC name of [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone (CID 59597152) is [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone.
What is the SMILES notation for [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone?
The canonical SMILES for [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone is CN1CCC(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2cccc(O)c2)CC1.
What is the InChIKey of [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone?
The InChIKey is ZYKYTUQRZPIUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c1-27-10-7-15(8-11-27)24(30)28-12-9-19-20-14-17(25)5-6-21(20)26-22(19)23(28)16-3-2-4-18(29)13-16/h2-6,13-15,23,26,29H,7-12H2,1H3.
What are the key properties of [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone?
[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone has a molecular weight of 423.94 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(1-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 59597152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).