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

C29H39N5O5 — CID 58964146

IUPAC[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate
SMILESCCC(N)C(=O)NCC(=O)OC1CCC(Nc2cc(-n3ccc4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C29H39N5O5/c1-4-22(30)28(38)32-16-26(36)39-19-8-5-17(6-9-19)33-23-13-18(7-10-20(23)27(31)37)34-12-11-21-24(34)14-29(2,3)15-25(21)35/h7,10-13,17,19,22,33H,4-6,8-9,14-16,30H2,1-3H3,(H2,31,37)(H,32,38)
InChIKeyHEURAPJKSFZEIY-UHFFFAOYSA-N
MW537.66 g/mol
LogP2.85
Rot. Bonds9

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

[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate (PubChem CID 58964146) has the molecular formula C29H39N5O5 and a molecular weight of 537.66 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate
PubChem CID58964146
Molecular FormulaC29H39N5O5
Molecular Weight537.66 g/mol
Exact Mass537.30
IUPAC Name[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate
SMILESCCC(N)C(=O)NCC(=O)OC1CCC(Nc2cc(-n3ccc4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1
InChIInChI=1S/C29H39N5O5/c1-4-22(30)28(38)32-16-26(36)39-19-8-5-17(6-9-19)33-23-13-18(7-10-20(23)27(31)37)34-12-11-21-24(34)14-29(2,3)15-25(21)35/h7,10-13,17,19,22,33H,4-6,8-9,14-16,30H2,1-3H3,(H2,31,37)(H,32,38)
InChIKeyHEURAPJKSFZEIY-UHFFFAOYSA-N
XLogP2.85
TPSA158.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

[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
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate;yttrium
CID 58964145
N-[1-[[2-[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl]oxy-2-oxoethyl]amino]-1-oxobutan-2-yl]-methylboronamidic acid;yttrium
CID 58964134
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-aminoacetate
CID 11854436
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
CID 58964147
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] acetate
CID 66952698
[4-[2-carbamoyl-5-(3-ethyl-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-aminopropanoate
CID 24821143
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 3-acetyloxypentanoate
CID 123194159
[4-[2-carbamoyl-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]cyclohexyl] 5-methyl-5-methylsulfanylhexanoate
CID 158664802
2-[(4-hydroxycyclohexyl)amino]-4-[3-(hydroxymethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]benzamide
CID 59828729
[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
4-(2-hydroxy-6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)-2-(oxan-4-ylamino)benzamide
CID 91523991

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-aminobutanoylamino)acetate?
The IUPAC name of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate (CID 58964146) is [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)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-aminobutanoylamino)acetate?
The canonical SMILES for [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate is CCC(N)C(=O)NCC(=O)OC1CCC(Nc2cc(-n3ccc4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.
What is the InChIKey of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate?
The InChIKey is HEURAPJKSFZEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O5/c1-4-22(30)28(38)32-16-26(36)39-19-8-5-17(6-9-19)33-23-13-18(7-10-20(23)27(31)37)34-12-11-21-24(34)14-29(2,3)15-25(21)35/h7,10-13,17,19,22,33H,4-6,8-9,14-16,30H2,1-3H3,(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-aminobutanoylamino)acetate?
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate has a molecular weight of 537.66 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 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-aminobutanoylamino)acetate is sourced from PubChem (CID 58964146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).