1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile

C109H95ClN14O11 — CID 162043434

About 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile

1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile (PubChem CID 162043434) has the molecular formula C109H95ClN14O11 and a molecular weight of 1812.50 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile
• PubChem CID: 162043434
• Molecular Formula: C109H95ClN14O11
• Molecular Weight: 1812.50 g/mol
• Exact Mass: 1810.70
• IUPAC Name: 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile
• SMILES: CCn1c(-c2ccc(C(=O)N3CCCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)N3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(-c2cc(-c3ccc(OC)cc3)on2)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccccc32)cc1.Cc1ccc2c(C#N)cn(-c3ccc4c(c3)OCO4)c2c1.N#Cc1c[nH]c2cc(Cl)ccc12
• InChI: InChI=1S/C23H23N3O3.C23H23N3O2.C21H20N2O3.C17H12N2O2.C16H12N2O.C9H5ClN2/c1-3-26-21-14-18(28-2)8-9-19(21)20(15-24)22(26)16-4-6-17(7-5-16)23(27)25-10-12-29-13-11-25;1-3-26-21-14-18(28-2)10-11-19(21)20(15-24)22(26)16-6-8-17(9-7-16)23(27)25-12-4-5-13-25;1-4-23-13-18(17-10-9-16(25-3)11-20(17)23)19-12-21(26-22-19)14-5-7-15(24-2)8-6-14;1-11-2-4-14-12(8-18)9-19(15(14)6-11)13-3-5-16-17(7-13)21-10-20-16;1-19-14-8-6-13(7-9-14)18-11-12(10-17)15-4-2-3-5-16(15)18;10-7-1-2-8-6(4-11)5-12-9(8)3-7/h4-9,14H,3,10-13H2,1-2H3;6-11,14H,3-5,12-13H2,1-2H3;5-13H,4H2,1-3H3;2-7,9H,10H2,1H3;2-9,11H,1H3;1-3,5,12H
• InChIKey: YXOSKSNDFUXZRM-UHFFFAOYSA-N
• XLogP: 22.87
• TPSA: 299.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1812.50
LogP ≤ 5	22.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile?

The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile (CID 162043434) is 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile.

What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile?

The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile is CCn1c(-c2ccc(C(=O)N3CCCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1c(-c2ccc(C(=O)N3CCOCC3)cc2)c(C#N)c2ccc(OC)cc21.CCn1cc(-c2cc(-c3ccc(OC)cc3)on2)c2ccc(OC)cc21.COc1ccc(-n2cc(C#N)c3ccccc32)cc1.Cc1ccc2c(C#N)cn(-c3ccc4c(c3)OCO4)c2c1.N#Cc1c[nH]c2cc(Cl)ccc12.

What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile?

The InChIKey is YXOSKSNDFUXZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.C23H23N3O2.C21H20N2O3.C17H12N2O2.C16H12N2O.C9H5ClN2/c1-3-26-21-14-18(28-2)8-9-19(21)20(15-24)22(26)16-4-6-17(7-5-16)23(27)25-10-12-29-13-11-25;1-3-26-21-14-18(28-2)10-11-19(21)20(15-24)22(26)16-6-8-17(9-7-16)23(27)25-12-4-5-13-25;1-4-23-13-18(17-10-9-16(25-3)11-20(17)23)19-12-21(26-22-19)14-5-7-15(24-2)8-6-14;1-11-2-4-14-12(8-18)9-19(15(14)6-11)13-3-5-16-17(7-13)21-10-20-16;1-19-14-8-6-13(7-9-14)18-11-12(10-17)15-4-2-3-5-16(15)18;10-7-1-2-8-6(4-11)5-12-9(8)3-7/h4-9,14H,3,10-13H2,1-2H3;6-11,14H,3-5,12-13H2,1-2H3;5-13H,4H2,1-3H3;2-7,9H,10H2,1H3;2-9,11H,1H3;1-3,5,12H.

What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile?

1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile has a molecular weight of 1812.50 g/mol, XLogP of 22.87, 16 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-yl)-6-methylindole-3-carbonitrile;6-chloro-1H-indole-3-carbonitrile;3-(1-ethyl-6-methoxyindol-3-yl)-5-(4-methoxyphenyl)-1,2-oxazole;1-ethyl-6-methoxy-2-[4-(morpholine-4-carbonyl)phenyl]indole-3-carbonitrile;1-ethyl-6-methoxy-2-[4-(pyrrolidine-1-carbonyl)phenyl]indole-3-carbonitrile;1-(4-methoxyphenyl)indole-3-carbonitrile is sourced from PubChem (CID 162043434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).