4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

C86H91F3N12O4S3 — CID 158791361

IUPAC4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C(F)(F)F)nc1.CCCc1ccc(/C(C)=C/n2c3c(c4cc(C)ccc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)s2)CCN(C)C1
InChIInChI=1S/C24H29N3.C22H22F3N3.C21H21N3O2S.C19H19N3O2S2/c1-5-6-20-9-8-19(14-25-20)18(3)15-27-23-10-7-17(2)13-21(23)22-16-26(4)12-11-24(22)27;1-14-4-6-19-17(10-14)18-13-27(3)9-8-20(18)28(19)12-15(2)16-5-7-21(26-11-16)22(23,24)25;1-15-3-8-20-18(13-15)19-14-23(2)11-10-21(19)24(20)12-9-16-4-6-17(7-5-16)27(22,25)26;1-13-3-5-17-15(11-13)16-12-21(2)9-8-18(16)22(17)10-7-14-4-6-19(25-14)26(20,23)24/h7-10,13-15H,5-6,11-12,16H2,1-4H3;4-7,10-12H,8-9,13H2,1-3H3;3-8,13H,10-11,14H2,1-2H3,(H2,22,25,26);3-6,11H,8-9,12H2,1-2H3,(H2,20,23,24)/b18-15+;15-12+;;
InChIKeyISHVAZPUULCGNY-XGKGWJRNSA-N
MW1509.95 g/mol
LogP15.62
Rot. Bonds8

About 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 158791361) has the molecular formula C86H91F3N12O4S3 and a molecular weight of 1509.95 g/mol. Its IUPAC name is 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID158791361
Molecular FormulaC86H91F3N12O4S3
Molecular Weight1509.95 g/mol
Exact Mass1508.64
IUPAC Name4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C(F)(F)F)nc1.CCCc1ccc(/C(C)=C/n2c3c(c4cc(C)ccc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)s2)CCN(C)C1
InChIInChI=1S/C24H29N3.C22H22F3N3.C21H21N3O2S.C19H19N3O2S2/c1-5-6-20-9-8-19(14-25-20)18(3)15-27-23-10-7-17(2)13-21(23)22-16-26(4)12-11-24(22)27;1-14-4-6-19-17(10-14)18-13-27(3)9-8-20(18)28(19)12-15(2)16-5-7-21(26-11-16)22(23,24)25;1-15-3-8-20-18(13-15)19-14-23(2)11-10-21(19)24(20)12-9-16-4-6-17(7-5-16)27(22,25)26;1-13-3-5-17-15(11-13)16-12-21(2)9-8-18(16)22(17)10-7-14-4-6-19(25-14)26(20,23)24/h7-10,13-15H,5-6,11-12,16H2,1-4H3;4-7,10-12H,8-9,13H2,1-3H3;3-8,13H,10-11,14H2,1-2H3,(H2,22,25,26);3-6,11H,8-9,12H2,1-2H3,(H2,20,23,24)/b18-15+;15-12+;;
InChIKeyISHVAZPUULCGNY-XGKGWJRNSA-N
XLogP15.62
TPSA178.78 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms108
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001509.95
LogP ≤ 515.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole (CID 158791361) is 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is C/C(=C\n1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(C(F)(F)F)nc1.CCCc1ccc(/C(C)=C/n2c3c(c4cc(C)ccc42)CN(C)CC3)cn1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)cc2)CCN(C)C1.Cc1ccc2c(c1)c1c(n2C#Cc2ccc(S(N)(=O)=O)s2)CCN(C)C1.
What is the InChIKey of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is ISHVAZPUULCGNY-XGKGWJRNSA-N. The full InChI is InChI=1S/C24H29N3.C22H22F3N3.C21H21N3O2S.C19H19N3O2S2/c1-5-6-20-9-8-19(14-25-20)18(3)15-27-23-10-7-17(2)13-21(23)22-16-26(4)12-11-24(22)27;1-14-4-6-19-17(10-14)18-13-27(3)9-8-20(18)28(19)12-15(2)16-5-7-21(26-11-16)22(23,24)25;1-15-3-8-20-18(13-15)19-14-23(2)11-10-21(19)24(20)12-9-16-4-6-17(7-5-16)27(22,25)26;1-13-3-5-17-15(11-13)16-12-21(2)9-8-18(16)22(17)10-7-14-4-6-19(25-14)26(20,23)24/h7-10,13-15H,5-6,11-12,16H2,1-4H3;4-7,10-12H,8-9,13H2,1-3H3;3-8,13H,10-11,14H2,1-2H3,(H2,22,25,26);3-6,11H,8-9,12H2,1-2H3,(H2,20,23,24)/b18-15+;15-12+;;.
What are the key properties of 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole?
4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 1509.95 g/mol, XLogP of 15.62, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]benzenesulfonamide;5-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethynyl]thiophene-2-sulfonamide;2,8-dimethyl-5-[(E)-2-(6-propyl-3-pyridinyl)prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole;2,8-dimethyl-5-[(E)-2-[6-(trifluoromethyl)-3-pyridinyl]prop-1-enyl]-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 158791361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).