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

C29H26N2O5 — CID 10412974

IUPAC2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]ethyl acetate
SMILESCC(=O)OCCC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc32)C1
InChIInChI=1S/C29H26N2O5/c1-17(32)35-14-12-18-11-13-31-23-10-6-4-8-20(23)25(24(31)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
InChIKeyJWXSWJKLFLEYIQ-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-8-yl]ethyl acetate

2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]ethyl acetate (PubChem CID 10412974) 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-8-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-8-yl]ethyl acetate
PubChem CID10412974
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-8-yl]ethyl acetate
SMILESCC(=O)OCCC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc32)C1
InChIInChI=1S/C29H26N2O5/c1-17(32)35-14-12-18-11-13-31-23-10-6-4-8-20(23)25(24(31)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
InChIKeyJWXSWJKLFLEYIQ-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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Related Compounds

2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2,5-Furandione, 3,4-di-1H-indol-3-yl-
CID 5327652
8-Methyl-3-(1-methyl-1H-indol-5-yl)-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 9973664
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
4-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9822631
2-((4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)methyl)benzoic acid
CID 11211919
Ethyl 4-(1-benzylindol-3-yl)benzoate
CID 118714099
2-[1-(2-Hydroxy-3-morpholin-4-ylpropyl)indol-3-yl]acetic acid
CID 118726282
1-(Benzyloxycarbonyl)indol-3-yl acetic Acid
CID 10828666
3-(1-Ethyl-1H-indol-5-yl)-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid ethyl ester
CID 44363343
3-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-benzoic acid
CID 44392599

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-8-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-8-yl]ethyl acetate (CID 10412974) is 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-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-8-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-8-yl]ethyl acetate is CC(=O)OCCC1CCn2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)OC3=O)c3ccccc32)C1.
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-8-yl]ethyl acetate?
The InChIKey is JWXSWJKLFLEYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-17(32)35-14-12-18-11-13-31-23-10-6-4-8-20(23)25(24(31)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-8-yl]ethyl acetate?
2-[10-[4-(1-methylindol-3-yl)-2,5-dioxofuran-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-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-8-yl]ethyl acetate is sourced from PubChem (CID 10412974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).