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

C26H25ClN4O2 — CID 45266067

IUPAC3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCl.Cn1cc(C2=C(c3ccc4cc5n(c4c3)CCC(CN)C5)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H24N4O2.ClH/c1-29-14-20(19-4-2-3-5-21(19)29)24-23(25(31)28-26(24)32)17-7-6-16-11-18-10-15(13-27)8-9-30(18)22(16)12-17;/h2-7,11-12,14-15H,8-10,13,27H2,1H3,(H,28,31,32);1H
InChIKeyMKUURCYBUTWIJT-UHFFFAOYSA-N
MW460.97 g/mol
LogP3.64
Rot. Bonds3

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

3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (PubChem CID 45266067) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.

Molecular Properties

Compound Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
PubChem CID45266067
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
SMILESCl.Cn1cc(C2=C(c3ccc4cc5n(c4c3)CCC(CN)C5)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C26H24N4O2.ClH/c1-29-14-20(19-4-2-3-5-21(19)29)24-23(25(31)28-26(24)32)17-7-6-16-11-18-10-15(13-27)8-9-30(18)22(16)12-17;/h2-7,11-12,14-15H,8-10,13,27H2,1H3,(H,28,31,32);1H
InChIKeyMKUURCYBUTWIJT-UHFFFAOYSA-N
XLogP3.64
TPSA82.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 53.64
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-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The IUPAC name of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride (CID 45266067) is 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride.
What is the SMILES notation for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The canonical SMILES for 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is Cl.Cn1cc(C2=C(c3ccc4cc5n(c4c3)CCC(CN)C5)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
The InChIKey is MKUURCYBUTWIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2.ClH/c1-29-14-20(19-4-2-3-5-21(19)29)24-23(25(31)28-26(24)32)17-7-6-16-11-18-10-15(13-27)8-9-30(18)22(16)12-17;/h2-7,11-12,14-15H,8-10,13,27H2,1H3,(H,28,31,32);1H.
What are the key properties of 3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride?
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride has a molecular weight of 460.97 g/mol, XLogP of 3.64, 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-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride is sourced from PubChem (CID 45266067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).