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

C28H28N4O2 — CID 5311363

IUPAC3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CC1CCn2c(cc3ccc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)cc32)C1
InChIInChI=1S/C28H28N4O2/c1-30(2)15-17-10-11-32-20(12-17)13-18-8-9-19(14-24(18)32)25-26(28(34)29-27(25)33)22-16-31(3)23-7-5-4-6-21(22)23/h4-9,13-14,16-17H,10-12,15H2,1-3H3,(H,29,33,34)
InChIKeyMJZPKYUVFUQNEV-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.82
Rot. Bonds4

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

3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 5311363) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID5311363
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCN(C)CC1CCn2c(cc3ccc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)cc32)C1
InChIInChI=1S/C28H28N4O2/c1-30(2)15-17-10-11-32-20(12-17)13-18-8-9-19(14-24(18)32)25-26(28(34)29-27(25)33)22-16-31(3)23-7-5-4-6-21(22)23/h4-9,13-14,16-17H,10-12,15H2,1-3H3,(H,29,33,34)
InChIKeyMJZPKYUVFUQNEV-UHFFFAOYSA-N
XLogP3.82
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 5311363) is 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is CN(C)CC1CCn2c(cc3ccc(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)cc32)C1.
What is the InChIKey of 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is MJZPKYUVFUQNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-30(2)15-17-10-11-32-20(12-17)13-18-8-9-19(14-24(18)32)25-26(28(34)29-27(25)33)22-16-31(3)23-7-5-4-6-21(22)23/h4-9,13-14,16-17H,10-12,15H2,1-3H3,(H,29,33,34).
What are the key properties of 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 452.56 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 5311363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).