3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile

C65H58Cl2N8O6S — CID 161240178

About 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile

3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile (PubChem CID 161240178) has the molecular formula C65H58Cl2N8O6S and a molecular weight of 1150.20 g/mol. Its IUPAC name is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile
• PubChem CID: 161240178
• Molecular Formula: C65H58Cl2N8O6S
• Molecular Weight: 1150.20 g/mol
• Exact Mass: 1148.36
• IUPAC Name: 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3c[nH]c4cc(C)c(C#N)cc34)c2Cl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(C4CS(=O)(=O)C4)c4cc(C)c(C#N)cc34)c2Cl)cc1
• InChI: InChI=1S/C34H31ClN4O4S.C31H27ClN4O2/c1-22-12-32-29(13-25(22)14-36)31(19-39(32)26-20-44(40,41)21-26)30-15-37-16-33(34(30)35)38(17-23-4-8-27(42-2)9-5-23)18-24-6-10-28(43-3)11-7-24;1-20-12-29-26(13-23(20)14-33)27(16-35-29)28-15-34-17-30(31(28)32)36(18-21-4-8-24(37-2)9-5-21)19-22-6-10-25(38-3)11-7-22/h4-13,15-16,19,26H,17-18,20-21H2,1-3H3;4-13,15-17,35H,18-19H2,1-3H3
• InChIKey: UZWWKKYZNYNEJY-UHFFFAOYSA-N
• XLogP: 14.02
• TPSA: 171.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.20
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?

The IUPAC name of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile (CID 161240178) is 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile is COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3c[nH]c4cc(C)c(C#N)cc34)c2Cl)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)c2cncc(-c3cn(C4CS(=O)(=O)C4)c4cc(C)c(C#N)cc34)c2Cl)cc1.

What is the InChIKey of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?

The InChIKey is UZWWKKYZNYNEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O4S.C31H27ClN4O2/c1-22-12-32-29(13-25(22)14-36)31(19-39(32)26-20-44(40,41)21-26)30-15-37-16-33(34(30)35)38(17-23-4-8-27(42-2)9-5-23)18-24-6-10-28(43-3)11-7-24;1-20-12-29-26(13-23(20)14-33)27(16-35-29)28-15-34-17-30(31(28)32)36(18-21-4-8-24(37-2)9-5-21)19-22-6-10-25(38-3)11-7-22/h4-13,15-16,19,26H,17-18,20-21H2,1-3H3;4-13,15-17,35H,18-19H2,1-3H3.

What are the key properties of 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile?

3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile has a molecular weight of 1150.20 g/mol, XLogP of 14.02, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-1-(1,1-dioxothietan-3-yl)-6-methylindole-5-carbonitrile;3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-6-methyl-1H-indole-5-carbonitrile is sourced from PubChem (CID 161240178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).