3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol

C35H40N5O2+ — CID 163159776

About 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol

3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol (PubChem CID 163159776) has the molecular formula C35H40N5O2+ and a molecular weight of 562.74 g/mol. Its IUPAC name is 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol.

Molecular Properties

• Compound Name: 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol
• PubChem CID: 163159776
• Molecular Formula: C35H40N5O2+
• Molecular Weight: 562.74 g/mol
• Exact Mass: 562.32
• IUPAC Name: 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol
• SMILES: C=CC1=C[NH+]2CCc3c([nH]c4c(C5CCCN5C)c(O)ccc34)C2C(O)=C1CC1c2[nH]c3ccccc3c2CCN1C
• InChI: InChI=1S/C35H39N5O2/c1-4-20-19-40-17-14-24-22-11-12-29(41)30(27-10-7-15-38(27)2)32(22)37-33(24)34(40)35(42)25(20)18-28-31-23(13-16-39(28)3)21-8-5-6-9-26(21)36-31/h4-6,8-9,11-12,19,27-28,34,36-37,41-42H,1,7,10,13-18H2,2-3H3/p+1
• InChIKey: YNQXTLAFJIFBPU-UHFFFAOYSA-O
• XLogP: 5.12
• TPSA: 82.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.74
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol?

The IUPAC name of 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol (CID 163159776) is 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol.

What is the SMILES notation for 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol?

The canonical SMILES for 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol is C=CC1=C[NH+]2CCc3c([nH]c4c(C5CCCN5C)c(O)ccc34)C2C(O)=C1CC1c2[nH]c3ccccc3c2CCN1C.

What is the InChIKey of 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol?

The InChIKey is YNQXTLAFJIFBPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H39N5O2/c1-4-20-19-40-17-14-24-22-11-12-29(41)30(27-10-7-15-38(27)2)32(22)37-33(24)34(40)35(42)25(20)18-28-31-23(13-16-39(28)3)21-8-5-6-9-26(21)36-31/h4-6,8-9,11-12,19,27-28,34,36-37,41-42H,1,7,10,13-18H2,2-3H3/p+1.

What are the key properties of 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol?

3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol has a molecular weight of 562.74 g/mol, XLogP of 5.12, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethenyl-11-(1-methylpyrrolidin-2-yl)-2-[(2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)methyl]-6,7,12,12b-tetrahydro-5H-indolo[2,3-a]quinolizin-5-ium-1,10-diol is sourced from PubChem (CID 163159776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).