2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile

C134H140F6N18O12 — CID 162158428

About 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile

2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile (PubChem CID 162158428) has the molecular formula C134H140F6N18O12 and a molecular weight of 2308.70 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile
• PubChem CID: 162158428
• Molecular Formula: C134H140F6N18O12
• Molecular Weight: 2308.70 g/mol
• Exact Mass: 2307.08
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile
• SMILES: CCn1c(-c2ccc(N(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OCCN(C)C)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN3CCN(C)CC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN3CC[C@H](O)C3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)OCO3)c(C#N)c2ccc(C(F)(F)F)cc21
• InChI: InChI=1S/C25H30N4O2.2C24H27N3O3.C22H25N3O2.C20H18F3N3.C19H13F3N2O2/c1-4-29-24-17-21(30-3)9-10-22(24)23(18-26)25(29)19-5-7-20(8-6-19)31-16-15-28-13-11-27(2)12-14-28;1-3-27-23-16-20(28-2)8-9-21(23)22(17-25)24(27)18-4-6-19(7-5-18)30-15-12-26-10-13-29-14-11-26;1-3-27-23-14-20(29-2)8-9-21(23)22(15-25)24(27)17-4-6-19(7-5-17)30-13-12-26-11-10-18(28)16-26;1-5-25-21-14-18(26-4)10-11-19(21)20(15-23)22(25)16-6-8-17(9-7-16)27-13-12-24(2)3;1-4-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25(2)3;1-2-24-15-8-12(19(20,21)22)4-5-13(15)14(9-23)18(24)11-3-6-16-17(7-11)26-10-25-16/h5-10,17H,4,11-16H2,1-3H3;4-9,16H,3,10-15H2,1-2H3;4-9,14,18,28H,3,10-13,16H2,1-2H3;6-11,14H,5,12-13H2,1-4H3;5-11H,4H2,1-3H3;3-8H,2,10H2,1H3/t;;18-;;;/m..0.../s1
• InChIKey: ZMDIAJSMDHSJBQ-NXBHYKBPSA-N
• XLogP: 25.79
• TPSA: 313.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2308.70
LogP ≤ 5	25.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile (CID 162158428) is 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile is CCn1c(-c2ccc(N(C)C)cc2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(-c2ccc(OCCN(C)C)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN3CCN(C)CC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(OCCN3CC[C@H](O)C3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc3c(c2)OCO3)c(C#N)c2ccc(C(F)(F)F)cc21.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile?

The InChIKey is ZMDIAJSMDHSJBQ-NXBHYKBPSA-N. The full InChI is InChI=1S/C25H30N4O2.2C24H27N3O3.C22H25N3O2.C20H18F3N3.C19H13F3N2O2/c1-4-29-24-17-21(30-3)9-10-22(24)23(18-26)25(29)19-5-7-20(8-6-19)31-16-15-28-13-11-27(2)12-14-28;1-3-27-23-16-20(28-2)8-9-21(23)22(17-25)24(27)18-4-6-19(7-5-18)30-15-12-26-10-13-29-14-11-26;1-3-27-23-14-20(29-2)8-9-21(23)22(15-25)24(27)17-4-6-19(7-5-17)30-13-12-26-11-10-18(28)16-26;1-5-25-21-14-18(26-4)10-11-19(21)20(15-23)22(25)16-6-8-17(9-7-16)27-13-12-24(2)3;1-4-26-18-11-14(20(21,22)23)7-10-16(18)17(12-24)19(26)13-5-8-15(9-6-13)25(2)3;1-2-24-15-8-12(19(20,21)22)4-5-13(15)14(9-23)18(24)11-3-6-16-17(7-11)26-10-25-16/h5-10,17H,4,11-16H2,1-3H3;4-9,16H,3,10-15H2,1-2H3;4-9,14,18,28H,3,10-13,16H2,1-2H3;6-11,14H,5,12-13H2,1-4H3;5-11H,4H2,1-3H3;3-8H,2,10H2,1H3/t;;18-;;;/m..0.../s1.

What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile?

2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile has a molecular weight of 2308.70 g/mol, XLogP of 25.79, 33 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;2-[4-[2-(dimethylamino)ethoxy]phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[4-(dimethylamino)phenyl]-1-ethyl-6-(trifluoromethyl)indole-3-carbonitrile;1-ethyl-2-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-6-methoxyindole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]indole-3-carbonitrile is sourced from PubChem (CID 162158428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).