9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C17H19NO4 — CID 83948274

IUPAC9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCOC(=O)Cn1c2c(c3cc(C(=O)O)cc(C)c31)CCCC2
InChIInChI=1S/C17H19NO4/c1-10-7-11(17(20)21)8-13-12-5-3-4-6-14(12)18(16(10)13)9-15(19)22-2/h7-8H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyXUMNSPJKGNZPNC-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.70
Rot. Bonds3

About 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 83948274) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID83948274
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCOC(=O)Cn1c2c(c3cc(C(=O)O)cc(C)c31)CCCC2
InChIInChI=1S/C17H19NO4/c1-10-7-11(17(20)21)8-13-12-5-3-4-6-14(12)18(16(10)13)9-15(19)22-2/h7-8H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyXUMNSPJKGNZPNC-UHFFFAOYSA-N
XLogP2.70
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 83948274) is 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is COC(=O)Cn1c2c(c3cc(C(=O)O)cc(C)c31)CCCC2.
What is the InChIKey of 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is XUMNSPJKGNZPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-10-7-11(17(20)21)8-13-12-5-3-4-6-14(12)18(16(10)13)9-15(19)22-2/h7-8H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-methoxy-2-oxoethyl)-1-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 83948274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).