4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid

C19H26N2O4 — CID 168930906

IUPAC4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)CC(C)(C)C(=O)O)c2c1
InChIInChI=1S/C19H26N2O4/c1-19(2,18(23)24)11-17(22)21-12-13(8-9-20(3)4)15-7-6-14(25-5)10-16(15)21/h6-7,10,12H,8-9,11H2,1-5H3,(H,23,24)
InChIKeyLYNFHJBKTYBELZ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.90
Rot. Bonds7

About 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 168930906) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID168930906
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1ccc2c(CCN(C)C)cn(C(=O)CC(C)(C)C(=O)O)c2c1
InChIInChI=1S/C19H26N2O4/c1-19(2,18(23)24)11-17(22)21-12-13(8-9-20(3)4)15-7-6-14(25-5)10-16(15)21/h6-7,10,12H,8-9,11H2,1-5H3,(H,23,24)
InChIKeyLYNFHJBKTYBELZ-UHFFFAOYSA-N
XLogP2.90
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 168930906) is 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid is COc1ccc2c(CCN(C)C)cn(C(=O)CC(C)(C)C(=O)O)c2c1.
What is the InChIKey of 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is LYNFHJBKTYBELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-19(2,18(23)24)11-17(22)21-12-13(8-9-20(3)4)15-7-6-14(25-5)10-16(15)21/h6-7,10,12H,8-9,11H2,1-5H3,(H,23,24).
What are the key properties of 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 346.43 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(dimethylamino)ethyl]-6-methoxyindol-1-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 168930906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).