8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C86H95Cl2N13O — CID 157438431

About 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 157438431) has the molecular formula C86H95Cl2N13O and a molecular weight of 1397.70 g/mol. Its IUPAC name is 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 157438431
• Molecular Formula: C86H95Cl2N13O
• Molecular Weight: 1397.70 g/mol
• Exact Mass: 1395.72
• IUPAC Name: 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C)nc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccnc1.C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccncn1.C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(CCC(C)(C)O)CC2)c1ccncc1
• InChI: InChI=1S/C24H28ClN3O.C22H25N3.C21H23N3.C19H19ClN4/c1-17(18-6-10-26-11-7-18)15-28-22-5-4-19(25)14-20(22)21-16-27(12-8-23(21)28)13-9-24(2,3)29;1-15-5-8-21-19(11-15)20-14-24(4)10-9-22(20)25(21)13-16(2)18-7-6-17(3)23-12-18;1-15-6-7-20-18(11-15)19-14-23(3)10-8-21(19)24(20)13-16(2)17-5-4-9-22-12-17;1-13(17-5-7-21-12-22-17)10-24-18-4-3-14(20)9-15(18)16-11-23(2)8-6-19(16)24/h4-7,10-11,14-15,29H,8-9,12-13,16H2,1-3H3;5-8,11-13H,9-10,14H2,1-4H3;4-7,9,11-13H,8,10,14H2,1-3H3;3-5,7,9-10,12H,6,8,11H2,1-2H3/b17-15+;2*16-13+;13-10+
• InChIKey: BRJLNXZTADIXIJ-WLMYJLBQSA-N
• XLogP: 18.33
• TPSA: 117.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.70
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 157438431) is 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C)nc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccnc1.C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccncn1.C/C(=C\n1c2c(c3cc(Cl)ccc31)CN(CCC(C)(C)O)CC2)c1ccncc1.

What is the InChIKey of 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is BRJLNXZTADIXIJ-WLMYJLBQSA-N. The full InChI is InChI=1S/C24H28ClN3O.C22H25N3.C21H23N3.C19H19ClN4/c1-17(18-6-10-26-11-7-18)15-28-22-5-4-19(25)14-20(22)21-16-27(12-8-23(21)28)13-9-24(2,3)29;1-15-5-8-21-19(11-15)20-14-24(4)10-9-22(20)25(21)13-16(2)18-7-6-17(3)23-12-18;1-15-6-7-20-18(11-15)19-14-23(3)10-8-21(19)24(20)13-16(2)17-5-4-9-22-12-17;1-13(17-5-7-21-12-22-17)10-24-18-4-3-14(20)9-15(18)16-11-23(2)8-6-19(16)24/h4-7,10-11,14-15,29H,8-9,12-13,16H2,1-3H3;5-8,11-13H,9-10,14H2,1-4H3;4-7,9,11-13H,8,10,14H2,1-3H3;3-5,7,9-10,12H,6,8,11H2,1-2H3/b17-15+;2*16-13+;13-10+.

What are the key properties of 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1397.70 g/mol, XLogP of 18.33, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-2-methyl-5-[(E)-2-pyrimidin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;4-[8-chloro-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methylbutan-2-ol;2,8-dimethyl-5-[(E)-2-(6-methyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-pyridin-3-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 157438431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).