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

C28H28N4O2 — CID 70240591

IUPAC3-[8-(dimethylamino)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc2c1cc1n2CCC(N(C)C)C1
InChIInChI=1S/C28H28N4O2/c1-16-11-17(12-24-21(16)14-19-13-18(30(2)3)9-10-32(19)24)25-26(28(34)29-27(25)33)22-15-31(4)23-8-6-5-7-20(22)23/h5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,29,33,34)
InChIKeyFQPGZKFOHUTDOO-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.89
Rot. Bonds3

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

3-[8-(dimethylamino)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 70240591) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[8-(dimethylamino)-1-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)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID70240591
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC Name3-[8-(dimethylamino)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc2c1cc1n2CCC(N(C)C)C1
InChIInChI=1S/C28H28N4O2/c1-16-11-17(12-24-21(16)14-19-13-18(30(2)3)9-10-32(19)24)25-26(28(34)29-27(25)33)22-15-31(4)23-8-6-5-7-20(22)23/h5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,29,33,34)
InChIKeyFQPGZKFOHUTDOO-UHFFFAOYSA-N
XLogP3.89
TPSA59.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.89
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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Related Compounds

3-[(8R)-8-[(dimethylamino)methyl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 26369070
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
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
3-[8-(methylaminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327749
3-[1-[3-(dimethylamino)propyl]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 18780242
3-(1-methylindol-2-yl)-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 5327659
methoxy-methylidene-[1-methyl-3-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-6-yl]azanium
CID 142057078
tert-butyl N-[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-8-yl]carbamate
CID 10481929
3-(1-benzofuran-3-yl)-4-(5-cyclopropyl-1-methylindol-3-yl)pyrrole-2,5-dione
CID 16741728
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 19696346
3-[1-[3-(dimethylamino)propyl]indazol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 10296124
3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
CID 53473922

Frequently Asked Questions

What is the IUPAC name of 3-[8-(dimethylamino)-1-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)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione (CID 70240591) is 3-[8-(dimethylamino)-1-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)-1-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)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione is Cc1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)cc2c1cc1n2CCC(N(C)C)C1.
What is the InChIKey of 3-[8-(dimethylamino)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is FQPGZKFOHUTDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c1-16-11-17(12-24-21(16)14-19-13-18(30(2)3)9-10-32(19)24)25-26(28(34)29-27(25)33)22-15-31(4)23-8-6-5-7-20(22)23/h5-8,11-12,14-15,18H,9-10,13H2,1-4H3,(H,29,33,34).
What are the key properties of 3-[8-(dimethylamino)-1-methyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-3-yl]-4-(1-methylindol-3-yl)pyrrole-2,5-dione?
3-[8-(dimethylamino)-1-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 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(dimethylamino)-1-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 70240591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).