10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid

C20H17NO5 — CID 155666663

IUPAC10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid
SMILESCCOC(=O)C12c3ccccc3C(=O)N1c1cccc(C)c1C2C(=O)O
InChIInChI=1S/C20H17NO5/c1-3-26-19(25)20-13-9-5-4-8-12(13)17(22)21(20)14-10-6-7-11(2)15(14)16(20)18(23)24/h4-10,16H,3H2,1-2H3,(H,23,24)
InChIKeyJHUHAWWBAGOARQ-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.60
Rot. Bonds3

About 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid

10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid (PubChem CID 155666663) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid.

Molecular Properties

Compound Name10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid
PubChem CID155666663
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid
SMILESCCOC(=O)C12c3ccccc3C(=O)N1c1cccc(C)c1C2C(=O)O
InChIInChI=1S/C20H17NO5/c1-3-26-19(25)20-13-9-5-4-8-12(13)17(22)21(20)14-10-6-7-11(2)15(14)16(20)18(23)24/h4-10,16H,3H2,1-2H3,(H,23,24)
InChIKeyJHUHAWWBAGOARQ-UHFFFAOYSA-N
XLogP2.60
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid?
The IUPAC name of 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid (CID 155666663) is 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid.
What is the SMILES notation for 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid?
The canonical SMILES for 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid is CCOC(=O)C12c3ccccc3C(=O)N1c1cccc(C)c1C2C(=O)O.
What is the InChIKey of 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid?
The InChIKey is JHUHAWWBAGOARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-3-26-19(25)20-13-9-5-4-8-12(13)17(22)21(20)14-10-6-7-11(2)15(14)16(20)18(23)24/h4-10,16H,3H2,1-2H3,(H,23,24).
What are the key properties of 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid?
10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid has a molecular weight of 351.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10b-ethoxycarbonyl-1-methyl-6-oxo-11H-isoindolo[2,1-a]indole-11-carboxylic acid is sourced from PubChem (CID 155666663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).