7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one

C27H25N3O3 — CID 148799982

IUPAC7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
SMILESC=CC(=O)N1CCc2ccc(CC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)cc21
InChIInChI=1S/C27H25N3O3/c1-2-25(32)29-11-8-18-5-4-17(12-21(18)29)13-24(31)20-7-6-19-14-23-26(33)28-16-27(9-3-10-27)30(23)22(19)15-20/h2,4-7,12,14-15H,1,3,8-11,13,16H2,(H,28,33)
InChIKeyONVJMBRTGCBTRI-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.76
Rot. Bonds4

About 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one

7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one (PubChem CID 148799982) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one.

Molecular Properties

Compound Name7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
PubChem CID148799982
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one
SMILESC=CC(=O)N1CCc2ccc(CC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)cc21
InChIInChI=1S/C27H25N3O3/c1-2-25(32)29-11-8-18-5-4-17(12-21(18)29)13-24(31)20-7-6-19-14-23-26(33)28-16-27(9-3-10-27)30(23)22(19)15-20/h2,4-7,12,14-15H,1,3,8-11,13,16H2,(H,28,33)
InChIKeyONVJMBRTGCBTRI-UHFFFAOYSA-N
XLogP3.76
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
The IUPAC name of 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one (CID 148799982) is 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one.
What is the SMILES notation for 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
The canonical SMILES for 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one is C=CC(=O)N1CCc2ccc(CC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)cc21.
What is the InChIKey of 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
The InChIKey is ONVJMBRTGCBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-2-25(32)29-11-8-18-5-4-17(12-21(18)29)13-24(31)20-7-6-19-14-23-26(33)28-16-27(9-3-10-27)30(23)22(19)15-20/h2,4-7,12,14-15H,1,3,8-11,13,16H2,(H,28,33).
What are the key properties of 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one?
7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one has a molecular weight of 439.52 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)acetyl]spiro[2,3-dihydropyrazino[1,2-a]indole-4,1'-cyclobutane]-1-one is sourced from PubChem (CID 148799982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).