1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C22H26N2O5 — CID 119168938

IUPAC1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCN1C(=O)c2ccc(C(=O)N3C(C(=O)O)CC4CCCCC43)cc2C1=O
InChIInChI=1S/C22H26N2O5/c1-2-3-10-23-20(26)15-9-8-14(11-16(15)21(23)27)19(25)24-17-7-5-4-6-13(17)12-18(24)22(28)29/h8-9,11,13,17-18H,2-7,10,12H2,1H3,(H,28,29)
InChIKeyDUXRIMRPGNOXKP-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.94
Rot. Bonds5

About 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119168938) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119168938
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCCCN1C(=O)c2ccc(C(=O)N3C(C(=O)O)CC4CCCCC43)cc2C1=O
InChIInChI=1S/C22H26N2O5/c1-2-3-10-23-20(26)15-9-8-14(11-16(15)21(23)27)19(25)24-17-7-5-4-6-13(17)12-18(24)22(28)29/h8-9,11,13,17-18H,2-7,10,12H2,1H3,(H,28,29)
InChIKeyDUXRIMRPGNOXKP-UHFFFAOYSA-N
XLogP2.94
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(2R,3aR,7aS)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl]-2-methylisoindole-1,3-dione
CID 95771656
2-butyl-5-[4-(methylamino)piperidine-1-carbonyl]isoindole-1,3-dione
CID 119563122
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2635228
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
2-butyl-5-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]isoindole-1,3-dione
CID 75392247
2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 112799563
(2S,3aR,7aS)-1-[4-[(S)-methylsulfinyl]benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150428
(2S,3aR,7aS)-1-[4-(methoxymethyl)benzoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124687064
(2S,3aS,7aR)-1-(2,3-dihydro-1-benzofuran-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147536
(2R,3aS,7aR)-1-(3-chlorobenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 51703815
5-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119595940
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-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119168938) is 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCCCN1C(=O)c2ccc(C(=O)N3C(C(=O)O)CC4CCCCC43)cc2C1=O.
What is the InChIKey of 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is DUXRIMRPGNOXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-2-3-10-23-20(26)15-9-8-14(11-16(15)21(23)27)19(25)24-17-7-5-4-6-13(17)12-18(24)22(28)29/h8-9,11,13,17-18H,2-7,10,12H2,1H3,(H,28,29).
What are the key properties of 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 398.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butyl-1,3-dioxoisoindole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119168938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).