5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol

C71H83N13O6 — CID 159536509

About 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol

5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol (PubChem CID 159536509) has the molecular formula C71H83N13O6 and a molecular weight of 1214.53 g/mol. Its IUPAC name is 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol.

Molecular Properties

• Compound Name: 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol
• PubChem CID: 159536509
• Molecular Formula: C71H83N13O6
• Molecular Weight: 1214.53 g/mol
• Exact Mass: 1213.66
• IUPAC Name: 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol
• SMILES: C=C(O)CCOC(C)(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccnc1.CC(=O)CC(=O)OC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C)nc1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(C(N)=O)nc2)CCN(C)C1
• InChI: InChI=1S/C25H29N3O3.C25H31N3O2.C21H23N7O/c1-16-5-8-22-20(11-16)21-14-27(4)10-9-23(21)28(22)15-24(31-25(30)12-18(3)29)19-7-6-17(2)26-13-19;1-18-7-8-23-21(14-18)22-16-27(4)12-9-24(22)28(23)17-25(3,30-13-10-19(2)29)20-6-5-11-26-15-20;1-13-3-6-19-15(9-13)16-11-27(2)8-7-20(16)28(19)12-18(25-26-23)14-4-5-17(21(22)29)24-10-14/h5-8,11,13,24H,9-10,12,14-15H2,1-4H3;5-8,11,14-15,29H,2,9-10,12-13,16-17H2,1,3-4H3;3-6,9-10,18H,7-8,11-12H2,1-2H3,(H2,22,29)
• InChIKey: MDQVLIGLPLUAAA-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 227.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1214.53
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol?

The IUPAC name of 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol (CID 159536509) is 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol.

What is the SMILES notation for 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol?

The canonical SMILES for 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol is C=C(O)CCOC(C)(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccnc1.CC(=O)CC(=O)OC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C)nc1.Cc1ccc2c(c1)c1c(n2CC(N=[N+]=[N-])c2ccc(C(N)=O)nc2)CCN(C)C1.

What is the InChIKey of 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol?

The InChIKey is MDQVLIGLPLUAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3.C25H31N3O2.C21H23N7O/c1-16-5-8-22-20(11-16)21-14-27(4)10-9-23(21)28(22)15-24(31-25(30)12-18(3)29)19-7-6-17(2)26-13-19;1-18-7-8-23-21(14-18)22-16-27(4)12-9-24(22)28(23)17-25(3,30-13-10-19(2)29)20-6-5-11-26-15-20;1-13-3-6-19-15(9-13)16-11-27(2)8-7-20(16)28(19)12-18(25-26-23)14-4-5-17(21(22)29)24-10-14/h5-8,11,13,24H,9-10,12,14-15H2,1-4H3;5-8,11,14-15,29H,2,9-10,12-13,16-17H2,1,3-4H3;3-6,9-10,18H,7-8,11-12H2,1-2H3,(H2,22,29).

What are the key properties of 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol?

5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol has a molecular weight of 1214.53 g/mol, XLogP of 12.11, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-azido-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]pyridine-2-carboxamide;[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethyl] 3-oxobutanoate;4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-yl]oxybut-1-en-2-ol is sourced from PubChem (CID 159536509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).