6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

C16H17NO4 — CID 21452698

IUPAC6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCC(C(=O)O)C3
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)10-4-6-13-12(7-10)11-5-3-9(15(18)19)8-14(11)17-13/h4,6-7,9,17H,2-3,5,8H2,1H3,(H,18,19)
InChIKeyQDJKXDCCGAYUKX-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.53
Rot. Bonds3

About 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid

6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid (PubChem CID 21452698) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid.

Molecular Properties

Compound Name6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
PubChem CID21452698
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
SMILESCCOC(=O)c1ccc2[nH]c3c(c2c1)CCC(C(=O)O)C3
InChIInChI=1S/C16H17NO4/c1-2-21-16(20)10-4-6-13-12(7-10)11-5-3-9(15(18)19)8-14(11)17-13/h4,6-7,9,17H,2-3,5,8H2,1H3,(H,18,19)
InChIKeyQDJKXDCCGAYUKX-UHFFFAOYSA-N
XLogP2.53
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.53
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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Related Compounds

6-ethyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452714
6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid
CID 21452712
ethyl 5-hydroxy-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 23765459
ethyl 4-[(6-chloro-2,3,4,9-tetrahydro-1H-carbazole-3-carbonyl)amino]benzoate
CID 113203916
ethyl (8R)-8-cyano-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 26342306
ethyl 4-methyl-2-oxo-1H-quinoline-6-carboxylate
CID 7453721
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 9117094
ethyl 6-(dimethylamino)-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylate
CID 12891788
2-(5-ethoxycarbonyl-2-methyl-1H-indol-3-yl)acetic acid
CID 21191839
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686
[2-oxo-2-(propan-2-ylamino)ethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649013
ethyl 6-formyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxylate
CID 23559459

Frequently Asked Questions

What is the IUPAC name of 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
The IUPAC name of 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid (CID 21452698) is 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid.
What is the SMILES notation for 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
The canonical SMILES for 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid is CCOC(=O)c1ccc2[nH]c3c(c2c1)CCC(C(=O)O)C3.
What is the InChIKey of 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
The InChIKey is QDJKXDCCGAYUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-2-21-16(20)10-4-6-13-12(7-10)11-5-3-9(15(18)19)8-14(11)17-13/h4,6-7,9,17H,2-3,5,8H2,1H3,(H,18,19).
What are the key properties of 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid?
6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxycarbonyl-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylic acid is sourced from PubChem (CID 21452698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).