1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol

C40H44ClN6O2+ — CID 123602272

IUPAC1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3cc[n+](C4Cc5c(n(CC(C)(O)c6ccncc6)c6ccccc56)CN4C)cc3)c3cc(Cl)ccc23)C1
InChIInChI=1S/C40H44ClN6O2/c1-39(48,27-11-16-42-17-12-27)25-46-34-8-6-5-7-30(34)33-22-38(44(4)24-37(33)46)45-19-13-28(14-20-45)40(2,49)26-47-35-21-29(41)9-10-31(35)32-15-18-43(3)23-36(32)47/h5-14,16-17,19-21,38,48-49H,15,18,22-26H2,1-4H3/q+1
InChIKeyKRDKTWLWMYWUSS-UHFFFAOYSA-N
MW676.29 g/mol
LogP5.92
Rot. Bonds7

About 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol

1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol (PubChem CID 123602272) has the molecular formula C40H44ClN6O2+ and a molecular weight of 676.29 g/mol. Its IUPAC name is 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol
PubChem CID123602272
Molecular FormulaC40H44ClN6O2+
Molecular Weight676.29 g/mol
Exact Mass675.32
IUPAC Name1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3cc[n+](C4Cc5c(n(CC(C)(O)c6ccncc6)c6ccccc56)CN4C)cc3)c3cc(Cl)ccc23)C1
InChIInChI=1S/C40H44ClN6O2/c1-39(48,27-11-16-42-17-12-27)25-46-34-8-6-5-7-30(34)33-22-38(44(4)24-37(33)46)45-19-13-28(14-20-45)40(2,49)26-47-35-21-29(41)9-10-31(35)32-15-18-43(3)23-36(32)47/h5-14,16-17,19-21,38,48-49H,15,18,22-26H2,1-4H3/q+1
InChIKeyKRDKTWLWMYWUSS-UHFFFAOYSA-N
XLogP5.92
TPSA73.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.29
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol 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
1-(6-chloro-16-methyl-9,16-diazatetracyclo[10.3.1.02,10.03,8]hexadeca-2(10),3(8),4,6-tetraen-9-yl)-2-[2-[[8-fluoro-9-[2-hydroxy-2-(6-methyl-3-pyridinyl)ethyl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-3-yl]methyl]pyrimidin-5-yl]propan-2-ol
CID 123135962
1-(7-Chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)-2-(pyridin-4-yl)propan-2-ol
CID 49779592
2-(7-Chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)-1-(6-methyl-3-pyridinyl)ethanol
CID 58450010
2-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5(2H)-yl)-1-(pyridin-4-yl)ethanol
CID 68284001
1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
CID 68387365
1-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyridin-4-ylbutan-2-ol
CID 68387368
1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyridin-4-ylpropan-2-ol
CID 68387423
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyridin-4-ylpropan-2-ol
CID 68387502
1-(6,7-dichloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-pyridin-4-ylpropan-2-ol
CID 68387613
1-(6-Chloro-15-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-pyridin-4-ylpropan-2-ol
CID 69937465
3-[4-[2-hydroxy-1-(2-methyl-7-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propan-2-yl]pyridin-1-ium-1-yl]-3-[8-methyl-5-[2-(6-methyl-3-pyridinyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]propanenitrile
CID 90697732

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol?
The IUPAC name of 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol (CID 123602272) is 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol.
What is the SMILES notation for 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol?
The canonical SMILES for 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol is CN1CCc2c(n(CC(C)(O)c3cc[n+](C4Cc5c(n(CC(C)(O)c6ccncc6)c6ccccc56)CN4C)cc3)c3cc(Cl)ccc23)C1.
What is the InChIKey of 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol?
The InChIKey is KRDKTWLWMYWUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44ClN6O2/c1-39(48,27-11-16-42-17-12-27)25-46-34-8-6-5-7-30(34)33-22-38(44(4)24-37(33)46)45-19-13-28(14-20-45)40(2,49)26-47-35-21-29(41)9-10-31(35)32-15-18-43(3)23-36(32)47/h5-14,16-17,19-21,38,48-49H,15,18,22-26H2,1-4H3/q+1.
What are the key properties of 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol?
1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol has a molecular weight of 676.29 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[1-(7-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-2-hydroxypropan-2-yl]pyridin-1-ium-1-yl]-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl]-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 123602272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).