[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate

C28H24N2O5 — CID 10096174

IUPAC[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate
SMILESCC(=O)OCC1CCc2c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc3n2C1
InChIInChI=1S/C28H24N2O5/c1-16(31)34-15-17-11-12-23-24(19-8-4-6-10-22(19)30(23)13-17)26-25(27(32)35-28(26)33)20-14-29(2)21-9-5-3-7-18(20)21/h3-10,14,17H,11-13,15H2,1-2H3
InChIKeyHPSUZSKSCGDSRJ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.25
Rot. Bonds4

About [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate

[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate (PubChem CID 10096174) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate.

Molecular Properties

Compound Name[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate
PubChem CID10096174
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate
SMILESCC(=O)OCC1CCc2c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc3n2C1
InChIInChI=1S/C28H24N2O5/c1-16(31)34-15-17-11-12-23-24(19-8-4-6-10-22(19)30(23)13-17)26-25(27(32)35-28(26)33)20-14-29(2)21-9-5-3-7-18(20)21/h3-10,14,17H,11-13,15H2,1-2H3
InChIKeyHPSUZSKSCGDSRJ-UHFFFAOYSA-N
XLogP4.25
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate?
The IUPAC name of [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate (CID 10096174) is [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate.
What is the SMILES notation for [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate?
The canonical SMILES for [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate is CC(=O)OCC1CCc2c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc3n2C1.
What is the InChIKey of [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate?
The InChIKey is HPSUZSKSCGDSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-16(31)34-15-17-11-12-23-24(19-8-4-6-10-22(19)30(23)13-17)26-25(27(32)35-28(26)33)20-14-29(2)21-9-5-3-7-18(20)21/h3-10,14,17H,11-13,15H2,1-2H3.
What are the key properties of [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate?
[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate has a molecular weight of 468.51 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]methyl acetate is sourced from PubChem (CID 10096174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).