5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid

C14H17NO4 — CID 82624460

IUPAC5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid
SMILESCN1CCc2cc(O)c3c(c21)CC(C(=O)O)CCO3
InChIInChI=1S/C14H17NO4/c1-15-4-2-8-7-11(16)13-10(12(8)15)6-9(14(17)18)3-5-19-13/h7,9,16H,2-6H2,1H3,(H,17,18)
InChIKeyFXUMSUZEVFNXLI-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.41
Rot. Bonds1

About 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid

5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid (PubChem CID 82624460) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid
PubChem CID82624460
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid
SMILESCN1CCc2cc(O)c3c(c21)CC(C(=O)O)CCO3
InChIInChI=1S/C14H17NO4/c1-15-4-2-8-7-11(16)13-10(12(8)15)6-9(14(17)18)3-5-19-13/h7,9,16H,2-6H2,1H3,(H,17,18)
InChIKeyFXUMSUZEVFNXLI-UHFFFAOYSA-N
XLogP1.41
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-2,3,8,9,10,11-hexahydro-1H-oxepino[3,2-f]quinoline-10-carboxylic acid
CID 82624001
2-oxooxane-4-carboxylic acid
CID 69173486
4-(1-methyl-2,3-dihydroindol-5-yl)cyclohexane-1-carboxylic acid
CID 116997142
1-(7-chloro-1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 83884756
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)piperidine-4-carboxylic acid
CID 45341302
6-methyl-3,4-dihydro-2H-chromene-5,8-diol
CID 168996294
1-(2,3-dihydro-1-benzofuran-7-ylsulfonyl)piperidine-4-carboxylic acid
CID 122101452
1-methyl-3,4,8,9,10,11-hexahydro-2H-oxepino[2,3-h]quinoline-11-carboxylic acid
CID 82624014
5-(1-methyl-2,3-dihydroindol-7-yl)pyrrolidine-3-carboxylic acid
CID 117368051
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 56718784
5-hydroxy-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 22159429
cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
CID 70542145

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid?
The IUPAC name of 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid (CID 82624460) is 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid.
What is the SMILES notation for 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid?
The canonical SMILES for 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid is CN1CCc2cc(O)c3c(c21)CC(C(=O)O)CCO3.
What is the InChIKey of 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid?
The InChIKey is FXUMSUZEVFNXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-15-4-2-8-7-11(16)13-10(12(8)15)6-9(14(17)18)3-5-19-13/h7,9,16H,2-6H2,1H3,(H,17,18).
What are the key properties of 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid?
5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.41, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-methyl-2,3,7,8,9,10-hexahydrooxepino[2,3-g]indole-9-carboxylic acid is sourced from PubChem (CID 82624460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).