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

C29H26N2O5 — CID 10367979

IUPAC2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate
SMILESCC(=O)OCCC1CCc2c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc3n2C1
InChIInChI=1S/C29H26N2O5/c1-17(32)35-14-13-18-11-12-24-25(20-8-4-6-10-23(20)31(24)15-18)27-26(28(33)36-29(27)34)21-16-30(2)22-9-5-3-7-19(21)22/h3-10,16,18H,11-15H2,1-2H3
InChIKeyPFROXHCLWDHBTI-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.64
Rot. Bonds5

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

2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate (PubChem CID 10367979) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate.

Molecular Properties

Compound Name2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate
PubChem CID10367979
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate
SMILESCC(=O)OCCC1CCc2c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc3n2C1
InChIInChI=1S/C29H26N2O5/c1-17(32)35-14-13-18-11-12-24-25(20-8-4-6-10-23(20)31(24)15-18)27-26(28(33)36-29(27)34)21-16-30(2)22-9-5-3-7-19(21)22/h3-10,16,18H,11-15H2,1-2H3
InChIKeyPFROXHCLWDHBTI-UHFFFAOYSA-N
XLogP4.64
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.64
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 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate?
The IUPAC name of 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate (CID 10367979) is 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate.
What is the SMILES notation for 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate?
The canonical SMILES for 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate is CC(=O)OCCC1CCc2c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc3n2C1.
What is the InChIKey of 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate?
The InChIKey is PFROXHCLWDHBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-17(32)35-14-13-18-11-12-24-25(20-8-4-6-10-23(20)31(24)15-18)27-26(28(33)36-29(27)34)21-16-30(2)22-9-5-3-7-19(21)22/h3-10,16,18H,11-15H2,1-2H3.
What are the key properties of 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate?
2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate has a molecular weight of 482.54 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]ethyl acetate is sourced from PubChem (CID 10367979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).