5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate

C27H42F2N2O4 — CID 170586797

IUPAC5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate
SMILESCC.CCN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21.CCOC(=O)CC(C)(C)C(C)NC=O
InChIInChI=1S/C15H17F2NO.C10H19NO3.C2H6/c1-4-18-13-10(16)7-9(8-5-6-8)12(17)11(13)15(2,3)14(18)19;1-5-14-9(13)6-10(3,4)8(2)11-7-12;1-2/h7-8H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3,(H,11,12);1-2H3
InChIKeyOULZOEAKQSYCOV-UHFFFAOYSA-N
MW496.64 g/mol
LogP5.61
Rot. Bonds8

About 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate

5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate (PubChem CID 170586797) has the molecular formula C27H42F2N2O4 and a molecular weight of 496.64 g/mol. Its IUPAC name is 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate.

Molecular Properties

Compound Name5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate
PubChem CID170586797
Molecular FormulaC27H42F2N2O4
Molecular Weight496.64 g/mol
Exact Mass496.31
IUPAC Name5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate
SMILESCC.CCN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21.CCOC(=O)CC(C)(C)C(C)NC=O
InChIInChI=1S/C15H17F2NO.C10H19NO3.C2H6/c1-4-18-13-10(16)7-9(8-5-6-8)12(17)11(13)15(2,3)14(18)19;1-5-14-9(13)6-10(3,4)8(2)11-7-12;1-2/h7-8H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3,(H,11,12);1-2H3
InChIKeyOULZOEAKQSYCOV-UHFFFAOYSA-N
XLogP5.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate?
The IUPAC name of 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate (CID 170586797) is 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate.
What is the SMILES notation for 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate?
The canonical SMILES for 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate is CC.CCN1C(=O)C(C)(C)c2c(F)c(C3CC3)cc(F)c21.CCOC(=O)CC(C)(C)C(C)NC=O.
What is the InChIKey of 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate?
The InChIKey is OULZOEAKQSYCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO.C10H19NO3.C2H6/c1-4-18-13-10(16)7-9(8-5-6-8)12(17)11(13)15(2,3)14(18)19;1-5-14-9(13)6-10(3,4)8(2)11-7-12;1-2/h7-8H,4-6H2,1-3H3;7-8H,5-6H2,1-4H3,(H,11,12);1-2H3.
What are the key properties of 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate?
5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate has a molecular weight of 496.64 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1-ethyl-4,7-difluoro-3,3-dimethylindol-2-one;ethane;ethyl 4-formamido-3,3-dimethylpentanoate is sourced from PubChem (CID 170586797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).