1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride

C27H27ClN4O3 — CID 67653215

About 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride

1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (PubChem CID 67653215) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

• Compound Name: 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
• PubChem CID: 67653215
• Molecular Formula: C27H27ClN4O3
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.18
• IUPAC Name: 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
• SMILES: COc1ccc2c(c1)c(C1=CC(=O)N(c3c4n(c5ccccc35)CCC(CN)C4)C1=O)cn2C.Cl
• InChI: InChI=1S/C27H26N4O3.ClH/c1-29-15-21(19-12-17(34-2)7-8-22(19)29)20-13-25(32)31(27(20)33)26-18-5-3-4-6-23(18)30-10-9-16(14-28)11-24(26)30;/h3-8,12-13,15-16H,9-11,14,28H2,1-2H3;1H
• InChIKey: XSVUBCSIKXIHFI-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 82.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?

The IUPAC name of 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (CID 67653215) is 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.

What is the SMILES notation for 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?

The canonical SMILES for 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is COc1ccc2c(c1)c(C1=CC(=O)N(c3c4n(c5ccccc35)CCC(CN)C4)C1=O)cn2C.Cl.

What is the InChIKey of 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?

The InChIKey is XSVUBCSIKXIHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3.ClH/c1-29-15-21(19-12-17(34-2)7-8-22(19)29)20-13-25(32)31(27(20)33)26-18-5-3-4-6-23(18)30-10-9-16(14-28)11-24(26)30;/h3-8,12-13,15-16H,9-11,14,28H2,1-2H3;1H.

What are the key properties of 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?

1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 490.99 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 67653215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).