6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

C81H78N10O2S2 — CID 123570981

About 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole

6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (PubChem CID 123570981) has the molecular formula C81H78N10O2S2 and a molecular weight of 1287.72 g/mol. Its IUPAC name is 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.

Molecular Properties

• Compound Name: 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
• PubChem CID: 123570981
• Molecular Formula: C81H78N10O2S2
• Molecular Weight: 1287.72 g/mol
• Exact Mass: 1286.58
• IUPAC Name: 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole
• SMILES: Cc1ccc2[nH]c3c(c2c1)CN(Cc1cnc(C2CN(Cc4ccc(C5c6c(c7cc(C)ccc7n6C)CCN5C)c(-c5ccc6c(ccn6C)c5)n4)CCc4c2n(C)c2ccc(C)cc42)c(-c2ccc4c(ccn4C)c2)c1)CC3c1ccsc1-c1ccc(S(C)(=O)=O)cc1
• InChI: InChI=1S/C81H78N10O2S2/c1-48-10-21-70-64(36-48)68-46-91(45-67(77(68)84-70)61-30-35-94-81(61)52-13-18-58(19-14-52)95(9,92)93)43-51-39-63(53-15-24-71-54(40-53)26-31-85(71)4)76(82-42-51)69-47-90(34-29-59-65-37-49(2)11-22-73(65)88(7)78(59)69)44-57-17-20-62(75(83-57)56-16-25-72-55(41-56)27-32-86(72)5)79-80-60(28-33-87(79)6)66-38-50(3)12-23-74(66)89(80)8/h10-27,30-32,35-42,67,69,79,84H,28-29,33-34,43-47H2,1-9H3
• InChIKey: JGKJMTXMEBHUEW-UHFFFAOYSA-N
• XLogP: 16.23
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.72
LogP ≤ 5	16.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?

The IUPAC name of 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole (CID 123570981) is 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole.

What is the SMILES notation for 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?

The canonical SMILES for 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is Cc1ccc2[nH]c3c(c2c1)CN(Cc1cnc(C2CN(Cc4ccc(C5c6c(c7cc(C)ccc7n6C)CCN5C)c(-c5ccc6c(ccn6C)c5)n4)CCc4c2n(C)c2ccc(C)cc42)c(-c2ccc4c(ccn4C)c2)c1)CC3c1ccsc1-c1ccc(S(C)(=O)=O)cc1.

What is the InChIKey of 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?

The InChIKey is JGKJMTXMEBHUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H78N10O2S2/c1-48-10-21-70-64(36-48)68-46-91(45-67(77(68)84-70)61-30-35-94-81(61)52-13-18-58(19-14-52)95(9,92)93)43-51-39-63(53-15-24-71-54(40-53)26-31-85(71)4)76(82-42-51)69-47-90(34-29-59-65-37-49(2)11-22-73(65)88(7)78(59)69)44-57-17-20-62(75(83-57)56-16-25-72-55(41-56)27-32-86(72)5)79-80-60(28-33-87(79)6)66-38-50(3)12-23-74(66)89(80)8/h10-27,30-32,35-42,67,69,79,84H,28-29,33-34,43-47H2,1-9H3.

What are the key properties of 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole?

6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole has a molecular weight of 1287.72 g/mol, XLogP of 16.23, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,9-dimethyl-5-[3-(1-methylindol-5-yl)-5-[[8-methyl-4-[2-(4-methylsulfonylphenyl)thiophen-3-yl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]methyl]-2-pyridinyl]-3-[[6-(1-methylindol-5-yl)-5-(2,6,9-trimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-1-yl)-2-pyridinyl]methyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole is sourced from PubChem (CID 123570981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).