4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C107H120N12O3S2 — CID 159210500

About 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 159210500) has the molecular formula C107H120N12O3S2 and a molecular weight of 1686.35 g/mol. Its IUPAC name is 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• PubChem CID: 159210500
• Molecular Formula: C107H120N12O3S2
• Molecular Weight: 1686.35 g/mol
• Exact Mass: 1684.90
• IUPAC Name: 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
• SMILES: C.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(O)cc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(S(C)(=O)=O)cc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccs1.C/C(=C\n1c2c(c3ccccc31)CN(C)CC2)c1ccncc1
• InChI: InChI=1S/C23H26N2O2S.C22H24N2O.C21H23N3.C20H21N3.C20H22N2S.CH4/c1-16-5-10-22-20(13-16)21-15-24(3)12-11-23(21)25(22)14-17(2)18-6-8-19(9-7-18)28(4,26)27;1-15-4-9-21-19(12-15)20-14-23(3)11-10-22(20)24(21)13-16(2)17-5-7-18(25)8-6-17;1-15-4-5-20-18(12-15)19-14-23(3)11-8-21(19)24(20)13-16(2)17-6-9-22-10-7-17;1-15(16-7-10-21-11-8-16)13-23-19-6-4-3-5-17(19)18-14-22(2)12-9-20(18)23;1-14-6-7-18-16(11-14)17-13-21(3)9-8-19(17)22(18)12-15(2)20-5-4-10-23-20;/h5-10,13-14H,11-12,15H2,1-4H3;4-9,12-13,25H,10-11,14H2,1-3H3;4-7,9-10,12-13H,8,11,14H2,1-3H3;3-8,10-11,13H,9,12,14H2,1-2H3;4-7,10-12H,8-9,13H2,1-3H3;1H4/b17-14+;16-13+;16-13-;15-13+;15-12+
• InChIKey: KQKWMIFNNAKHLC-JPPAYZAWSA-N
• XLogP: 23.07
• TPSA: 121.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.35
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The IUPAC name of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 159210500) is 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

What is the SMILES notation for 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The canonical SMILES for 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C.C/C(=C/n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(O)cc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(S(C)(=O)=O)cc1.C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccs1.C/C(=C\n1c2c(c3ccccc31)CN(C)CC2)c1ccncc1.

What is the InChIKey of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

The InChIKey is KQKWMIFNNAKHLC-JPPAYZAWSA-N. The full InChI is InChI=1S/C23H26N2O2S.C22H24N2O.C21H23N3.C20H21N3.C20H22N2S.CH4/c1-16-5-10-22-20(13-16)21-15-24(3)12-11-23(21)25(22)14-17(2)18-6-8-19(9-7-18)28(4,26)27;1-15-4-9-21-19(12-15)20-14-23(3)11-10-22(20)24(21)13-16(2)17-5-7-18(25)8-6-17;1-15-4-5-20-18(12-15)19-14-23(3)11-8-21(19)24(20)13-16(2)17-6-9-22-10-7-17;1-15(16-7-10-21-11-8-16)13-23-19-6-4-3-5-17(19)18-14-22(2)12-9-20(18)23;1-14-6-7-18-16(11-14)17-13-21(3)9-8-19(17)22(18)12-15(2)20-5-4-10-23-20;/h5-10,13-14H,11-12,15H2,1-4H3;4-9,12-13,25H,10-11,14H2,1-3H3;4-7,9-10,12-13H,8,11,14H2,1-3H3;3-8,10-11,13H,9,12,14H2,1-2H3;4-7,10-12H,8-9,13H2,1-3H3;1H4/b17-14+;16-13+;16-13-;15-13+;15-12+;.

What are the key properties of 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?

4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1686.35 g/mol, XLogP of 23.07, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)prop-1-en-2-yl]phenol;2,8-dimethyl-5-[(E)-2-(4-methylsulfonylphenyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(Z)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-thiophen-2-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;methane;2-methyl-5-[(E)-2-pyridin-4-ylprop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 159210500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).