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

C24H26ClN3O2 — CID 11189426

IUPAC1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C24H26ClN3O2/c25-17-4-5-21-20(14-17)19-8-11-28(22(30)12-15-6-9-26-10-7-15)24(23(19)27-21)16-2-1-3-18(29)13-16/h1-5,13-15,24,26-27,29H,6-12H2
InChIKeyUMURMRMRPSZQBP-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.39
Rot. Bonds3

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

1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone (PubChem CID 11189426) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone.

Molecular Properties

Compound Name1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone
PubChem CID11189426
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone
SMILESO=C(CC1CCNCC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1
InChIInChI=1S/C24H26ClN3O2/c25-17-4-5-21-20(14-17)19-8-11-28(22(30)12-15-6-9-26-10-7-15)24(23(19)27-21)16-2-1-3-18(29)13-16/h1-5,13-15,24,26-27,29H,6-12H2
InChIKeyUMURMRMRPSZQBP-UHFFFAOYSA-N
XLogP4.39
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.39
H-Bond Donors ≤ 53
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 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone?
The IUPAC name of 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone (CID 11189426) is 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone.
What is the SMILES notation for 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone?
The canonical SMILES for 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone is O=C(CC1CCNCC1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(O)c1.
What is the InChIKey of 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone?
The InChIKey is UMURMRMRPSZQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2/c25-17-4-5-21-20(14-17)19-8-11-28(22(30)12-15-6-9-26-10-7-15)24(23(19)27-21)16-2-1-3-18(29)13-16/h1-5,13-15,24,26-27,29H,6-12H2.
What are the key properties of 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone?
1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone has a molecular weight of 423.94 g/mol, XLogP of 4.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-1-(3-hydroxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-piperidin-4-ylethanone is sourced from PubChem (CID 11189426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).