5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid

C20H22N2O5 — CID 120821821

IUPAC5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C20H22N2O5/c1-2-16-14(20(25)26)12-17(27-16)19(24)21-10-5-8-18(23)22-11-9-13-6-3-4-7-15(13)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyBZJXTKMHOVZXMH-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.64
Rot. Bonds7

About 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid

5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821821) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120821821
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1C(=O)O
InChIInChI=1S/C20H22N2O5/c1-2-16-14(20(25)26)12-17(27-16)19(24)21-10-5-8-18(23)22-11-9-13-6-3-4-7-15(13)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,24)(H,25,26)
InChIKeyBZJXTKMHOVZXMH-UHFFFAOYSA-N
XLogP2.64
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]acetamide
CID 47109240
1,6-bis(2,3-dihydroindol-1-yl)hexane-1,6-dione
CID 3096475
1-[6-(2,3-dihydroindol-1-yl)-6-oxohexyl]-3-octadecylurea
CID 23574254
1-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111560381
2-ethyl-5-[3-(2-methylphenoxy)propylcarbamoyl]furan-3-carboxylic acid
CID 120821672
N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-3-methyl-5-phenylpent-2-enamide
CID 72691195
1-(2,3-dihydroindol-1-yl)undecan-1-one
CID 4052782
1-(2,3-dihydroindol-1-yl)nonan-1-one
CID 3742272
2-chloro-N-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]benzamide
CID 2430048
3-amino-N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-2-methyl-3-phenylpropanamide
CID 119784082
6-(2,3-dihydroindol-1-yl)-6-oxohexanoic acid
CID 22906002
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120821821) is 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NCCCC(=O)N2CCc3ccccc32)cc1C(=O)O.
What is the InChIKey of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is BZJXTKMHOVZXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-16-14(20(25)26)12-17(27-16)19(24)21-10-5-8-18(23)22-11-9-13-6-3-4-7-15(13)22/h3-4,6-7,12H,2,5,8-11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]carbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).