[(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate

C26H35NO5 — CID 58611814

IUPAC[(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate
SMILESCC[C@@H]1C[C@H](OC(=O)CCC(C)=O)CN1CCCCCCC1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H35NO5/c1-3-19-16-20(32-24(29)14-13-18(2)28)17-27(19)15-9-5-4-6-12-23-25(30)21-10-7-8-11-22(21)26(23)31/h7-8,10-11,19-20,23H,3-6,9,12-17H2,1-2H3/t19-,20+/m1/s1
InChIKeyWDJCMPVTXXRIOI-UXHICEINSA-N
MW441.57 g/mol
LogP4.40
Rot. Bonds12

About [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate

[(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate (PubChem CID 58611814) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate
PubChem CID58611814
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name[(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate
SMILESCC[C@@H]1C[C@H](OC(=O)CCC(C)=O)CN1CCCCCCC1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H35NO5/c1-3-19-16-20(32-24(29)14-13-18(2)28)17-27(19)15-9-5-4-6-12-23-25(30)21-10-7-8-11-22(21)26(23)31/h7-8,10-11,19-20,23H,3-6,9,12-17H2,1-2H3/t19-,20+/m1/s1
InChIKeyWDJCMPVTXXRIOI-UXHICEINSA-N
XLogP4.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate?
The IUPAC name of [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate (CID 58611814) is [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate?
The canonical SMILES for [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate is CC[C@@H]1C[C@H](OC(=O)CCC(C)=O)CN1CCCCCCC1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate?
The InChIKey is WDJCMPVTXXRIOI-UXHICEINSA-N. The full InChI is InChI=1S/C26H35NO5/c1-3-19-16-20(32-24(29)14-13-18(2)28)17-27(19)15-9-5-4-6-12-23-25(30)21-10-7-8-11-22(21)26(23)31/h7-8,10-11,19-20,23H,3-6,9,12-17H2,1-2H3/t19-,20+/m1/s1.
What are the key properties of [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate?
[(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate has a molecular weight of 441.57 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-1-[6-(1,3-dioxoinden-2-yl)hexyl]-5-ethylpyrrolidin-3-yl] 4-oxopentanoate is sourced from PubChem (CID 58611814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).