2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

C41H46N8O4 — CID 159637292

About 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (PubChem CID 159637292) has the molecular formula C41H46N8O4 and a molecular weight of 714.87 g/mol. Its IUPAC name is 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
• PubChem CID: 159637292
• Molecular Formula: C41H46N8O4
• Molecular Weight: 714.87 g/mol
• Exact Mass: 714.36
• IUPAC Name: 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
• SMILES: CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCO5)nc3n2C)C1.CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCO5)nc3n2C)C1
• InChI: InChI=1S/C21H24N4O2.C20H22N4O2/c1-22-13-3-6-17-16(11-13)15-5-8-20(24-21(15)25(17)2)23-14-4-7-18-19(12-14)27-10-9-26-18;1-21-12-3-6-16-15(9-12)14-5-8-19(23-20(14)24(16)2)22-13-4-7-17-18(10-13)26-11-25-17/h4-5,7-8,12-13,22H,3,6,9-11H2,1-2H3,(H,23,24);4-5,7-8,10,12,21H,3,6,9,11H2,1-2H3,(H,22,23)
• InChIKey: MPXDNCAXAXNSHD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 120.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	714.87
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?

The IUPAC name of 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (CID 159637292) is 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.

What is the SMILES notation for 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?

The canonical SMILES for 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCO5)nc3n2C)C1.CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCO5)nc3n2C)C1.

What is the InChIKey of 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?

The InChIKey is MPXDNCAXAXNSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2.C20H22N4O2/c1-22-13-3-6-17-16(11-13)15-5-8-20(24-21(15)25(17)2)23-14-4-7-18-19(12-14)27-10-9-26-18;1-21-12-3-6-16-15(9-12)14-5-8-19(23-20(14)24(16)2)22-13-4-7-17-18(10-13)26-11-25-17/h4-5,7-8,12-13,22H,3,6,9-11H2,1-2H3,(H,23,24);4-5,7-8,10,12,21H,3,6,9,11H2,1-2H3,(H,22,23).

What are the key properties of 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?

2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine has a molecular weight of 714.87 g/mol, XLogP of 6.29, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(1,3-benzodioxol-5-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is sourced from PubChem (CID 159637292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).