4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol

C42H47ClN6O3 — CID 123668145

About 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol

4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol (PubChem CID 123668145) has the molecular formula C42H47ClN6O3 and a molecular weight of 719.33 g/mol. Its IUPAC name is 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol
• PubChem CID: 123668145
• Molecular Formula: C42H47ClN6O3
• Molecular Weight: 719.33 g/mol
• Exact Mass: 718.34
• IUPAC Name: 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol
• SMILES: Cc1ccc2c(c1)c1c(n2CC(O)c2ccc(CC(C)(O)CCN3CCc4c(c5cc(Cl)ccc5n4CC(O)c4ccncc4)C3)nc2)CCNC1
• InChI: InChI=1S/C42H47ClN6O3/c1-27-3-7-36-32(19-27)34-23-45-16-11-38(34)48(36)26-41(51)29-4-6-31(46-22-29)21-42(2,52)13-18-47-17-12-39-35(24-47)33-20-30(43)5-8-37(33)49(39)25-40(50)28-9-14-44-15-10-28/h3-10,14-15,19-20,22,40-41,45,50-52H,11-13,16-18,21,23-26H2,1-2H3
• InChIKey: LTHNRIVJRVREOP-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 111.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.33
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol?

The IUPAC name of 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol (CID 123668145) is 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol is Cc1ccc2c(c1)c1c(n2CC(O)c2ccc(CC(C)(O)CCN3CCc4c(c5cc(Cl)ccc5n4CC(O)c4ccncc4)C3)nc2)CCNC1.

What is the InChIKey of 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol?

The InChIKey is LTHNRIVJRVREOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47ClN6O3/c1-27-3-7-36-32(19-27)34-23-45-16-11-38(34)48(36)26-41(51)29-4-6-31(46-22-29)21-42(2,52)13-18-47-17-12-39-35(24-47)33-20-30(43)5-8-37(33)49(39)25-40(50)28-9-14-44-15-10-28/h3-10,14-15,19-20,22,40-41,45,50-52H,11-13,16-18,21,23-26H2,1-2H3.

What are the key properties of 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol?

4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol has a molecular weight of 719.33 g/mol, XLogP of 6.20, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-5-(2-hydroxy-2-pyridin-4-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-[5-[1-hydroxy-2-(8-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl)ethyl]-2-pyridinyl]-2-methylbutan-2-ol is sourced from PubChem (CID 123668145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).