[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C30H40N4O6 — CID 58964140

IUPAC[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC1(C)CC(=O)c2ccn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CNC(=O)OC(C)(C)C)CC4)c3)c2C1
InChIInChI=1S/C30H40N4O6/c1-29(2,3)40-28(38)32-17-26(36)39-20-9-6-18(7-10-20)33-23-14-19(8-11-21(23)27(31)37)34-13-12-22-24(34)15-30(4,5)16-25(22)35/h8,11-14,18,20,33H,6-7,9-10,15-17H2,1-5H3,(H2,31,37)(H,32,38)
InChIKeyOLBZJMUTUWMATE-UHFFFAOYSA-N
MW552.67 g/mol
LogP4.52
Rot. Bonds7

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

[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 58964140) has the molecular formula C30H40N4O6 and a molecular weight of 552.67 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID58964140
Molecular FormulaC30H40N4O6
Molecular Weight552.67 g/mol
Exact Mass552.29
IUPAC Name[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCC1(C)CC(=O)c2ccn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CNC(=O)OC(C)(C)C)CC4)c3)c2C1
InChIInChI=1S/C30H40N4O6/c1-29(2,3)40-28(38)32-17-26(36)39-20-9-6-18(7-10-20)33-23-14-19(8-11-21(23)27(31)37)34-13-12-22-24(34)15-30(4,5)16-25(22)35/h8,11-14,18,20,33H,6-7,9-10,15-17H2,1-5H3,(H2,31,37)(H,32,38)
InChIKeyOLBZJMUTUWMATE-UHFFFAOYSA-N
XLogP4.52
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.67
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 58964140) is [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CC1(C)CC(=O)c2ccn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CNC(=O)OC(C)(C)C)CC4)c3)c2C1.
What is the InChIKey of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is OLBZJMUTUWMATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6/c1-29(2,3)40-28(38)32-17-26(36)39-20-9-6-18(7-10-20)33-23-14-19(8-11-21(23)27(31)37)34-13-12-22-24(34)15-30(4,5)16-25(22)35/h8,11-14,18,20,33H,6-7,9-10,15-17H2,1-5H3,(H2,31,37)(H,32,38).
What are the key properties of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 552.67 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 58964140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).