[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate

C26H33N3O4 — CID 66952698

IUPAC[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C26H33N3O4/c1-15-14-29(22-12-26(3,4)13-23(31)24(15)22)18-7-10-20(25(27)32)21(11-18)28-17-5-8-19(9-6-17)33-16(2)30/h7,10-11,14,17,19,28H,5-6,8-9,12-13H2,1-4H3,(H2,27,32)
InChIKeyKFFRKLDYGGZNKU-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.33
Rot. Bonds5

About [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate

[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate (PubChem CID 66952698) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
PubChem CID66952698
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
SMILESCC(=O)OC1CCC(Nc2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C26H33N3O4/c1-15-14-29(22-12-26(3,4)13-23(31)24(15)22)18-7-10-20(25(27)32)21(11-18)28-17-5-8-19(9-6-17)33-16(2)30/h7,10-11,14,17,19,28H,5-6,8-9,12-13H2,1-4H3,(H2,27,32)
InChIKeyKFFRKLDYGGZNKU-UHFFFAOYSA-N
XLogP4.33
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate?
The IUPAC name of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate (CID 66952698) is [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate?
The canonical SMILES for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate is CC(=O)OC1CCC(Nc2cc(-n3cc(C)c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.
What is the InChIKey of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate?
The InChIKey is KFFRKLDYGGZNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-15-14-29(22-12-26(3,4)13-23(31)24(15)22)18-7-10-20(25(27)32)21(11-18)28-17-5-8-19(9-6-17)33-16(2)30/h7,10-11,14,17,19,28H,5-6,8-9,12-13H2,1-4H3,(H2,27,32).
What are the key properties of [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate?
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate has a molecular weight of 451.57 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate is sourced from PubChem (CID 66952698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).