3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione

C26H24N4O2 — CID 56965899

IUPAC3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione
SMILESCn1c(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)cc2ccccc21
InChIInChI=1S/C26H24N4O2/c1-29-18-8-4-2-6-16(18)13-20(29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-19(17)30-11-10-15(14-27)12-21(22)30/h2-9,13,15H,10-12,14,27H2,1H3,(H,28,31,32)
InChIKeyIYXUSRHFOXBEAW-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.22
Rot. Bonds3

About 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione

3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione (PubChem CID 56965899) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione
PubChem CID56965899
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione
SMILESCn1c(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)cc2ccccc21
InChIInChI=1S/C26H24N4O2/c1-29-18-8-4-2-6-16(18)13-20(29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-19(17)30-11-10-15(14-27)12-21(22)30/h2-9,13,15H,10-12,14,27H2,1H3,(H,28,31,32)
InChIKeyIYXUSRHFOXBEAW-UHFFFAOYSA-N
XLogP3.22
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione (CID 56965899) is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione is Cn1c(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)cc2ccccc21.
What is the InChIKey of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione?
The InChIKey is IYXUSRHFOXBEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-29-18-8-4-2-6-16(18)13-20(29)23-24(26(32)28-25(23)31)22-17-7-3-5-9-19(17)30-11-10-15(14-27)12-21(22)30/h2-9,13,15H,10-12,14,27H2,1H3,(H,28,31,32).
What are the key properties of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione?
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione has a molecular weight of 424.50 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 56965899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).