acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

C27H26N6O4 — CID 24779745

IUPACacetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)
InChIKeyRVEUYBMXVVDLFO-UHFFFAOYSA-N
MW498.54 g/mol
LogP2.52
Rot. Bonds3

About acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione

acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (PubChem CID 24779745) has the molecular formula C27H26N6O4 and a molecular weight of 498.54 g/mol. Its IUPAC name is acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Nameacetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
PubChem CID24779745
Molecular FormulaC27H26N6O4
Molecular Weight498.54 g/mol
Exact Mass498.20
IUPAC Nameacetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
SMILESCC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1
InChIInChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4)
InChIKeyRVEUYBMXVVDLFO-UHFFFAOYSA-N
XLogP2.52
TPSA131.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione with MolForge

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Related Compounds

3-(1H-indol-3-yl)-4-[2-[4-(trideuterio(113C)methyl)piperazin-1-yl]quinazolin-4-yl]pyrrole-2,5-dione
CID 76973958
3-(1-methylindol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
CID 53473922
3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrole-2,5-dione
CID 10310592
tert-butyl 4-[4-[2,5-dioxo-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrol-3-yl]quinazolin-2-yl]piperazine-1-carboxylate
CID 57481642
3-[2-(4-amino-4-methylpiperidin-1-yl)quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
CID 58315316
3-(6H-thieno[2,3-b]pyrrol-4-yl)-4-[2-(3,3,4-trimethylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
CID 53257465
3-[2-[3-(hydroxymethyl)-4-methylpiperazin-1-yl]quinazolin-4-yl]-4-(4H-thieno[3,2-b]pyrrol-6-yl)pyrrole-2,5-dione
CID 67239381
3-[4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-2,5-dioxopyrrol-3-yl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]-1H-indole-7-carboxamide
CID 71502451
3-(1H-indol-3-yl)-4-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)-3-pyridinyl]pyrrole-2,5-dione
CID 11510801
4-amino-2-[4-[[(Z)-2-amino-3-[amino-[5-[4-[4-[4-(1H-indol-3-yl)-2,5-dioxopyrrol-3-yl]quinazolin-2-yl]piperazin-1-yl]pentyl]amino]prop-2-enyl]amino]-1,3-dioxoisoindol-2-yl]butanal
CID 177149963
3-[2-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
CID 53257248
3-[2-[(3R,4R)-4-(dimethylamino)-3-(hydroxymethyl)piperidin-1-yl]quinazolin-4-yl]-4-(6H-thieno[2,3-b]pyrrol-4-yl)pyrrole-2,5-dione
CID 67241077

Frequently Asked Questions

What is the IUPAC name of acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The IUPAC name of acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione (CID 24779745) is acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione.
What is the SMILES notation for acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The canonical SMILES for acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is CC(=O)O.CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1.
What is the InChIKey of acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
The InChIKey is RVEUYBMXVVDLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2.C2H4O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18;1-2(3)4/h2-9,14,26H,10-13H2,1H3,(H,29,32,33);1H3,(H,3,4).
What are the key properties of acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione?
acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione has a molecular weight of 498.54 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-(1H-indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione is sourced from PubChem (CID 24779745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).