1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H25NO4 — CID 119169078

IUPAC1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C20H25NO4/c22-19(14-7-9-16(10-8-14)25-12-13-5-6-13)21-17-4-2-1-3-15(17)11-18(21)20(23)24/h7-10,13,15,17-18H,1-6,11-12H2,(H,23,24)
InChIKeyCFHKZYJNEUSZRQ-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.33
Rot. Bonds5

About 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169078) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169078
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)C1CC2CCCCC2N1C(=O)c1ccc(OCC2CC2)cc1
InChIInChI=1S/C20H25NO4/c22-19(14-7-9-16(10-8-14)25-12-13-5-6-13)21-17-4-2-1-3-15(17)11-18(21)20(23)24/h7-10,13,15,17-18H,1-6,11-12H2,(H,23,24)
InChIKeyCFHKZYJNEUSZRQ-UHFFFAOYSA-N
XLogP3.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methoxyethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169345
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
(2R)-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370683
(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150428
1-(3,4,5-triethoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771730
(2S,3aR,7aS)-1-(6-ethoxypyridine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124683824
1-[4-(carbamoylamino)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169372
1-(2H-benzotriazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119135739
(2S,3aR,7aS)-1-[4-(methylsulfamoyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125145613
(2S,3aS,7aS)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124685183
(2S,3aR,7aR)-1-[6-(dimethylamino)pyridine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125138115
(2S,3aR,7aR)-1-(quinoline-6-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124731470

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169078) is 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)C1CC2CCCCC2N1C(=O)c1ccc(OCC2CC2)cc1.
What is the InChIKey of 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CFHKZYJNEUSZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c22-19(14-7-9-16(10-8-14)25-12-13-5-6-13)21-17-4-2-1-3-15(17)11-18(21)20(23)24/h7-10,13,15,17-18H,1-6,11-12H2,(H,23,24).
What are the key properties of 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethoxy)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).