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

C26H33FN4O4 — CID 59828668

IUPAC[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
SMILESCc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCCC[C@@H]3OC(=O)CN)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H33FN4O4/c1-14-13-31(19-10-26(2,3)11-20(32)23(14)19)15-8-16(27)24(25(29)34)18(9-15)30-17-6-4-5-7-21(17)35-22(33)12-28/h8-9,13,17,21,30H,4-7,10-12,28H2,1-3H3,(H2,29,34)/t17-,21-/m0/s1
InChIKeyOWMDMFWMJOPKTK-UWJYYQICSA-N
MW484.57 g/mol
LogP3.40
Rot. Bonds6

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

[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate (PubChem CID 59828668) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate.

Molecular Properties

Compound Name[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
PubChem CID59828668
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
SMILESCc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCCC[C@@H]3OC(=O)CN)c2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C26H33FN4O4/c1-14-13-31(19-10-26(2,3)11-20(32)23(14)19)15-8-16(27)24(25(29)34)18(9-15)30-17-6-4-5-7-21(17)35-22(33)12-28/h8-9,13,17,21,30H,4-7,10-12,28H2,1-3H3,(H2,29,34)/t17-,21-/m0/s1
InChIKeyOWMDMFWMJOPKTK-UWJYYQICSA-N
XLogP3.40
TPSA129.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
The IUPAC name of [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate (CID 59828668) is [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate.
What is the SMILES notation for [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
The canonical SMILES for [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate is Cc1cn(-c2cc(F)c(C(N)=O)c(N[C@H]3CCCC[C@@H]3OC(=O)CN)c2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
The InChIKey is OWMDMFWMJOPKTK-UWJYYQICSA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-14-13-31(19-10-26(2,3)11-20(32)23(14)19)15-8-16(27)24(25(29)34)18(9-15)30-17-6-4-5-7-21(17)35-22(33)12-28/h8-9,13,17,21,30H,4-7,10-12,28H2,1-3H3,(H2,29,34)/t17-,21-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate?
[(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate has a molecular weight of 484.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate is sourced from PubChem (CID 59828668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).