1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol

C39H41ClN6O2 — CID 143869952

IUPAC1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccc(C3CN(C)Cc4c3c3cc(Cl)ccc3n4CC(O)c3ccccn3)cn2)CN(C)CC1
InChIInChI=1S/C39H41ClN6O2/c1-24-7-11-33-28(16-24)27-13-15-43(2)20-35(27)45(33)22-38(48)32-10-8-25(18-42-32)30-19-44(3)21-36-39(30)29-17-26(40)9-12-34(29)46(36)23-37(47)31-6-4-5-14-41-31/h4-12,14,16-18,30,37-38,47-48H,13,15,19-23H2,1-3H3
InChIKeyIFXLENCMGUGRDD-UHFFFAOYSA-N
MW661.25 g/mol
LogP6.38
Rot. Bonds7

About 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol

1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol (PubChem CID 143869952) has the molecular formula C39H41ClN6O2 and a molecular weight of 661.25 g/mol. Its IUPAC name is 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol.

Molecular Properties

Compound Name1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol
PubChem CID143869952
Molecular FormulaC39H41ClN6O2
Molecular Weight661.25 g/mol
Exact Mass660.30
IUPAC Name1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol
SMILESCc1ccc2c(c1)c1c(n2CC(O)c2ccc(C3CN(C)Cc4c3c3cc(Cl)ccc3n4CC(O)c3ccccn3)cn2)CN(C)CC1
InChIInChI=1S/C39H41ClN6O2/c1-24-7-11-33-28(16-24)27-13-15-43(2)20-35(27)45(33)22-38(48)32-10-8-25(18-42-32)30-19-44(3)21-36-39(30)29-17-26(40)9-12-34(29)46(36)23-37(47)31-6-4-5-14-41-31/h4-12,14,16-18,30,37-38,47-48H,13,15,19-23H2,1-3H3
InChIKeyIFXLENCMGUGRDD-UHFFFAOYSA-N
XLogP6.38
TPSA82.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.25
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol with MolForge

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Related Compounds

4-(4-Chloro-phenyl)-1-{3-[2-(2-pyridin-2-yl-ethyl)-1,2,3,4-tetrahydro-beta-carbolin-9-yl]-propyl}-piperidin-4-ol
CID 20134451
(E)-4-(8-chloro-5-(2-(pyridin-4-yl)prop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-1-(4-fluorophenyl)butan-1-ol
CID 59455128
4-[8-chloro-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 68486580
4-[8-chloro-5-(2-pyridin-4-ylprop-1-enyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butan-1-ol
CID 68486582
2-(10-Chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-3-ylethanol
CID 73331397
(1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-3-ylethanol
CID 118481723
2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-(4-pyridyl)ethanol
CID 118481810
(1S)-2-[(11cR)-10-chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]-1-pyridin-4-ylethanol
CID 118481822
2-(10-Chloro-8-fluoro-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-1-pyridin-4-ylethanol
CID 118489674
4-[2-[[14-Chloro-4-(4-fluorophenyl)-4-hydroxy-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-9-yl]methyl]-4-pyridinyl]-9,14-dimethyl-1,9-diazatetracyclo[9.6.1.06,18.012,17]octadeca-11(18),12(17),13,15-tetraen-4-ol
CID 123560345
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]propan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol
CID 159132510
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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol?
The IUPAC name of 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol (CID 143869952) is 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol.
What is the SMILES notation for 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol?
The canonical SMILES for 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol is Cc1ccc2c(c1)c1c(n2CC(O)c2ccc(C3CN(C)Cc4c3c3cc(Cl)ccc3n4CC(O)c3ccccn3)cn2)CN(C)CC1.
What is the InChIKey of 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol?
The InChIKey is IFXLENCMGUGRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClN6O2/c1-24-7-11-33-28(16-24)27-13-15-43(2)20-35(27)45(33)22-38(48)32-10-8-25(18-42-32)30-19-44(3)21-36-39(30)29-17-26(40)9-12-34(29)46(36)23-37(47)31-6-4-5-14-41-31/h4-12,14,16-18,30,37-38,47-48H,13,15,19-23H2,1-3H3.
What are the key properties of 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol?
1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol has a molecular weight of 661.25 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-chloro-9-(2-hydroxy-2-pyridin-2-ylethyl)-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-4-yl]-2-pyridinyl]-2-(2,6-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)ethanol is sourced from PubChem (CID 143869952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).