2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate

C29H27N3O4 — CID 67837148

IUPAC2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate
SMILESCC(=O)OCCC1CCc2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccn23)C1
InChIInChI=1S/C29H27N3O4/c1-17(33)36-14-12-18-10-11-23-20(15-18)25(24-9-5-6-13-32(23)24)27-26(28(34)30-29(27)35)21-16-31(2)22-8-4-3-7-19(21)22/h3-9,13,16,18H,10-12,14-15H2,1-2H3,(H,30,34,35)
InChIKeyWYDLJEDKAUCHOS-UHFFFAOYSA-N
MW481.55 g/mol
LogP4.06
Rot. Bonds5

About 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate

2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate (PubChem CID 67837148) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate
PubChem CID67837148
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate
SMILESCC(=O)OCCC1CCc2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccn23)C1
InChIInChI=1S/C29H27N3O4/c1-17(33)36-14-12-18-10-11-23-20(15-18)25(24-9-5-6-13-32(23)24)27-26(28(34)30-29(27)35)21-16-31(2)22-8-4-3-7-19(21)22/h3-9,13,16,18H,10-12,14-15H2,1-2H3,(H,30,34,35)
InChIKeyWYDLJEDKAUCHOS-UHFFFAOYSA-N
XLogP4.06
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate?
The IUPAC name of 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate (CID 67837148) is 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate.
What is the SMILES notation for 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate?
The canonical SMILES for 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate is CC(=O)OCCC1CCc2c(c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccn23)C1.
What is the InChIKey of 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate?
The InChIKey is WYDLJEDKAUCHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-17(33)36-14-12-18-10-11-23-20(15-18)25(24-9-5-6-13-32(23)24)27-26(28(34)30-29(27)35)21-16-31(2)22-8-4-3-7-19(21)22/h3-9,13,16,18H,10-12,14-15H2,1-2H3,(H,30,34,35).
What are the key properties of 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate?
2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate has a molecular weight of 481.55 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-1,2,3,4-tetrahydropyrido[1,2-a]indol-2-yl]ethyl acetate is sourced from PubChem (CID 67837148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).