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

C34H48N4O6 — CID 118518432

IUPAC[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate
SMILESCCc1c2c(n(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CC(CN(C)C)OC(C)=O)CC4)c3)c1C)CC(C)(C)CC2=O
InChIInChI=1S/C34H48N4O6/c1-8-26-20(2)38(29-17-34(4,5)18-30(40)32(26)29)23-11-14-27(33(35)42)28(15-23)36-22-9-12-24(13-10-22)44-31(41)16-25(19-37(6)7)43-21(3)39/h11,14-15,22,24-25,36H,8-10,12-13,16-19H2,1-7H3,(H2,35,42)
InChIKeyMGJAVYIDPKSRQL-UHFFFAOYSA-N
MW608.78 g/mol
LogP4.75
Rot. Bonds11

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

[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate (PubChem CID 118518432) has the molecular formula C34H48N4O6 and a molecular weight of 608.78 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate
PubChem CID118518432
Molecular FormulaC34H48N4O6
Molecular Weight608.78 g/mol
Exact Mass608.36
IUPAC Name[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate
SMILESCCc1c2c(n(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CC(CN(C)C)OC(C)=O)CC4)c3)c1C)CC(C)(C)CC2=O
InChIInChI=1S/C34H48N4O6/c1-8-26-20(2)38(29-17-34(4,5)18-30(40)32(26)29)23-11-14-27(33(35)42)28(15-23)36-22-9-12-24(13-10-22)44-31(41)16-25(19-37(6)7)43-21(3)39/h11,14-15,22,24-25,36H,8-10,12-13,16-19H2,1-7H3,(H2,35,42)
InChIKeyMGJAVYIDPKSRQL-UHFFFAOYSA-N
XLogP4.75
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.78
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate?
The IUPAC name of [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate (CID 118518432) is [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate.
What is the SMILES notation for [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate?
The canonical SMILES for [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate is CCc1c2c(n(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CC(CN(C)C)OC(C)=O)CC4)c3)c1C)CC(C)(C)CC2=O.
What is the InChIKey of [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate?
The InChIKey is MGJAVYIDPKSRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N4O6/c1-8-26-20(2)38(29-17-34(4,5)18-30(40)32(26)29)23-11-14-27(33(35)42)28(15-23)36-22-9-12-24(13-10-22)44-31(41)16-25(19-37(6)7)43-21(3)39/h11,14-15,22,24-25,36H,8-10,12-13,16-19H2,1-7H3,(H2,35,42).
What are the key properties of [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate?
[4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate has a molecular weight of 608.78 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(3-ethyl-2,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 3-acetyloxy-4-(dimethylamino)butanoate is sourced from PubChem (CID 118518432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).