1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H24ClNO4 — CID 122041086

IUPAC1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1cc(CN2C(C(=O)O)CC3CCCCC32)cc(Cl)c1O
InChIInChI=1S/C18H24ClNO4/c1-2-24-16-8-11(7-13(19)17(16)21)10-20-14-6-4-3-5-12(14)9-15(20)18(22)23/h7-8,12,14-15,21H,2-6,9-10H2,1H3,(H,22,23)
InChIKeyFBTYBYZVZJUDEU-UHFFFAOYSA-N
MW353.85 g/mol
LogP3.66
Rot. Bonds5

About 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 122041086) has the molecular formula C18H24ClNO4 and a molecular weight of 353.85 g/mol. Its IUPAC name is 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID122041086
Molecular FormulaC18H24ClNO4
Molecular Weight353.85 g/mol
Exact Mass353.14
IUPAC Name1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOc1cc(CN2C(C(=O)O)CC3CCCCC32)cc(Cl)c1O
InChIInChI=1S/C18H24ClNO4/c1-2-24-16-8-11(7-13(19)17(16)21)10-20-14-6-4-3-5-12(14)9-15(20)18(22)23/h7-8,12,14-15,21H,2-6,9-10H2,1H3,(H,22,23)
InChIKeyFBTYBYZVZJUDEU-UHFFFAOYSA-N
XLogP3.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-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

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041009
1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041105
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041140
(2S,3aR,7aR)-1-[(3,4-dichlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833645
1-[(4-ethylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471311
(2S,3aR,7aS)-1-[(4-chlorophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124678275
1-[(4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469346
1-[(3-methoxy-4-methylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041117
(2S,3aR,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144128
(2S,3aS,7aS)-1-[(4-carbamoylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124697538
(2S,3aS,7aS)-1-[(3-propan-2-yloxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124682854
1-(3,4,5-triethoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771730

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 122041086) is 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOc1cc(CN2C(C(=O)O)CC3CCCCC32)cc(Cl)c1O.
What is the InChIKey of 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is FBTYBYZVZJUDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO4/c1-2-24-16-8-11(7-13(19)17(16)21)10-20-14-6-4-3-5-12(14)9-15(20)18(22)23/h7-8,12,14-15,21H,2-6,9-10H2,1H3,(H,22,23).
What are the key properties of 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 353.85 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 122041086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).