1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol

C39H41ClN6O2 — CID 123666286

IUPAC1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol
SMILESCN1CCc2c([nH]c3c(CC(C)(O)c4cncc(C5CNCc6c5c5cccc(CC(O)c7ccncc7)c5n6C)c4)cc(Cl)cc23)C1
InChIInChI=1S/C39H41ClN6O2/c1-39(48,17-25-14-28(40)16-31-29-9-12-45(2)22-33(29)44-37(25)31)27-13-26(18-42-19-27)32-20-43-21-34-36(32)30-6-4-5-24(38(30)46(34)3)15-35(47)23-7-10-41-11-8-23/h4-8,10-11,13-14,16,18-19,32,35,43-44,47-48H,9,12,15,17,20-22H2,1-3H3
InChIKeyHJMMTVIJXGTBMF-UHFFFAOYSA-N
MW661.25 g/mol
LogP6.05
Rot. Bonds7

About 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol

1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol (PubChem CID 123666286) has the molecular formula C39H41ClN6O2 and a molecular weight of 661.25 g/mol. Its IUPAC name is 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol
PubChem CID123666286
Molecular FormulaC39H41ClN6O2
Molecular Weight661.25 g/mol
Exact Mass660.30
IUPAC Name1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol
SMILESCN1CCc2c([nH]c3c(CC(C)(O)c4cncc(C5CNCc6c5c5cccc(CC(O)c7ccncc7)c5n6C)c4)cc(Cl)cc23)C1
InChIInChI=1S/C39H41ClN6O2/c1-39(48,17-25-14-28(40)16-31-29-9-12-45(2)22-33(29)44-37(25)31)27-13-26(18-42-19-27)32-20-43-21-34-36(32)30-6-4-5-24(38(30)46(34)3)15-35(47)23-7-10-41-11-8-23/h4-8,10-11,13-14,16,18-19,32,35,43-44,47-48H,9,12,15,17,20-22H2,1-3H3
InChIKeyHJMMTVIJXGTBMF-UHFFFAOYSA-N
XLogP6.05
TPSA102.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.25
LogP ≤ 56.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol with MolForge

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Related Compounds

[9-[(3-chlorophenyl)methyl]-1-(1H-indol-3-yl)pyrido[3,4-b]indol-3-yl]methanol
CID 145993547
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[5-(trifluoromethyl)-3-pyridinyl]ethanol
CID 159900750
2-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-[6-(trifluoromethyl)-3-pyridinyl]ethanol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-(6-methyl-3-pyridinyl)propan-2-ol;2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-3-ylethanol
CID 160754084
1-(6-Chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
CID 53371590
1-(6-chloro-2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
CID 53371591
1-(8-Chloro-2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-6-yl)-2-pyridin-3-ylpropan-2-ol
CID 53372886
1-(8-chloro-2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-6-yl)-2-pyridin-3-ylpropan-2-ol
CID 53372887
1-(8-Chloro-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-6-yl)-2-pyridin-3-ylpropan-2-ol
CID 53373020
1-(8-chloro-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indol-6-yl)-2-pyridin-3-ylpropan-2-ol
CID 53373021
1-(10-Chloro-7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
CID 53373156
1-(10-chloro-2,3,5,6,7,11c-hexahydro-1H-indolizino[7,8-b]indol-8-yl)-2-pyridin-3-ylpropan-2-ol
CID 53373157
1-(7-Chloro-10-methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-9-yl)-2-pyridin-3-ylpropan-2-ol
CID 53373288

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol (CID 123666286) is 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol is CN1CCc2c([nH]c3c(CC(C)(O)c4cncc(C5CNCc6c5c5cccc(CC(O)c7ccncc7)c5n6C)c4)cc(Cl)cc23)C1.
What is the InChIKey of 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol?
The InChIKey is HJMMTVIJXGTBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN6O2/c1-39(48,17-25-14-28(40)16-31-29-9-12-45(2)22-33(29)44-37(25)31)27-13-26(18-42-19-27)32-20-43-21-34-36(32)30-6-4-5-24(38(30)46(34)3)15-35(47)23-7-10-41-11-8-23/h4-8,10-11,13-14,16,18-19,32,35,43-44,47-48H,9,12,15,17,20-22H2,1-3H3.
What are the key properties of 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol?
1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol has a molecular weight of 661.25 g/mol, XLogP of 6.05, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl)-2-[5-[8-(2-hydroxy-2-pyridin-4-ylethyl)-9-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indol-4-yl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 123666286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).