9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C16H17NO4 — CID 83948261

IUPAC9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCC1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1
InChIInChI=1S/C16H17NO4/c1-9-2-4-13-11(6-9)12-7-10(16(20)21)3-5-14(12)17(13)8-15(18)19/h3,5,7,9H,2,4,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyYLUDOPGSELDSRQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.55
Rot. Bonds3

About 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 83948261) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID83948261
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCC1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1
InChIInChI=1S/C16H17NO4/c1-9-2-4-13-11(6-9)12-7-10(16(20)21)3-5-14(12)17(13)8-15(18)19/h3,5,7,9H,2,4,6,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyYLUDOPGSELDSRQ-UHFFFAOYSA-N
XLogP2.55
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 83948261) is 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is CC1CCc2c(c3cc(C(=O)O)ccc3n2CC(=O)O)C1.
What is the InChIKey of 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is YLUDOPGSELDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-9-2-4-13-11(6-9)12-7-10(16(20)21)3-5-14(12)17(13)8-15(18)19/h3,5,7,9H,2,4,6,8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 83948261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).