(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

C25H28N4O2 — CID 166401025

IUPAC(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCN1CCc2cc(CC(=O)N3CC4=C(CN(C(=O)/C=C/c5ccn(C)c5)C4)C3)ccc21
InChIInChI=1S/C25H28N4O2/c1-26-9-7-18(13-26)4-6-24(30)28-14-21-16-29(17-22(21)15-28)25(31)12-19-3-5-23-20(11-19)8-10-27(23)2/h3-7,9,11,13H,8,10,12,14-17H2,1-2H3/b6-4+
InChIKeyHNUWMAQPKVVVPR-GQCTYLIASA-N
MW416.53 g/mol
LogP2.25
Rot. Bonds4

About (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one

(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (PubChem CID 166401025) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
PubChem CID166401025
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one
SMILESCN1CCc2cc(CC(=O)N3CC4=C(CN(C(=O)/C=C/c5ccn(C)c5)C4)C3)ccc21
InChIInChI=1S/C25H28N4O2/c1-26-9-7-18(13-26)4-6-24(30)28-14-21-16-29(17-22(21)15-28)25(31)12-19-3-5-23-20(11-19)8-10-27(23)2/h3-7,9,11,13H,8,10,12,14-17H2,1-2H3/b6-4+
InChIKeyHNUWMAQPKVVVPR-GQCTYLIASA-N
XLogP2.25
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one (CID 166401025) is (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is CN1CCc2cc(CC(=O)N3CC4=C(CN(C(=O)/C=C/c5ccn(C)c5)C4)C3)ccc21.
What is the InChIKey of (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
The InChIKey is HNUWMAQPKVVVPR-GQCTYLIASA-N. The full InChI is InChI=1S/C25H28N4O2/c1-26-9-7-18(13-26)4-6-24(30)28-14-21-16-29(17-22(21)15-28)25(31)12-19-3-5-23-20(11-19)8-10-27(23)2/h3-7,9,11,13H,8,10,12,14-17H2,1-2H3/b6-4+.
What are the key properties of (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one?
(E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one has a molecular weight of 416.53 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[2-(1-methyl-2,3-dihydroindol-5-yl)acetyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-3-(1-methylpyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 166401025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).