[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium

C25H31N4O4Y- — CID 58964147

IUPAC[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
SMILESCC1(C)CC(=O)c2[c-]cn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)c3)c2C1.[Y]
InChIInChI=1S/C25H31N4O4.Y/c1-25(2)12-21-19(22(30)13-25)9-10-29(21)16-5-8-18(24(27)32)20(11-16)28-15-3-6-17(7-4-15)33-23(31)14-26;/h5,8,10-11,15,17,28H,3-4,6-7,12-14,26H2,1-2H3,(H2,27,32);/q-1;
InChIKeySXWXWTKLYMNSME-UHFFFAOYSA-N
MW540.45 g/mol
LogP2.75
Rot. Bonds6

About [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium

[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium (PubChem CID 58964147) has the molecular formula C25H31N4O4Y- and a molecular weight of 540.45 g/mol. Its IUPAC name is [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium.

Molecular Properties

Compound Name[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
PubChem CID58964147
Molecular FormulaC25H31N4O4Y-
Molecular Weight540.45 g/mol
Exact Mass540.14
IUPAC Name[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium
SMILESCC1(C)CC(=O)c2[c-]cn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)c3)c2C1.[Y]
InChIInChI=1S/C25H31N4O4.Y/c1-25(2)12-21-19(22(30)13-25)9-10-29(21)16-5-8-18(24(27)32)20(11-16)28-15-3-6-17(7-4-15)33-23(31)14-26;/h5,8,10-11,15,17,28H,3-4,6-7,12-14,26H2,1-2H3,(H2,27,32);/q-1;
InChIKeySXWXWTKLYMNSME-UHFFFAOYSA-N
XLogP2.75
TPSA129.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.45
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium with MolForge

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Launch Full Analysis

Related Compounds

[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-dihydroindol-1-yl)anilino]cyclohexyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58964140
[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-(6,6-dimethyl-4-oxo-5,7-dihydroindol-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate
CID 58964146
[4-[2-carbamoyl-5-(2-methoxy-8,8-dimethyl-6-oxo-7,9-dihydropyrido[1,2-a]indol-10-yl)anilino]cyclohexyl] 2-aminoacetate
CID 51037776
[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-[3-(aminomethyl)-6,6-dimethyl-4-oxo-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide;methanesulfonic acid
CID 87286388

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium?
The IUPAC name of [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) is [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium.
What is the SMILES notation for [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium?
The canonical SMILES for [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium is CC1(C)CC(=O)c2[c-]cn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)c3)c2C1.[Y].
What is the InChIKey of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium?
The InChIKey is SXWXWTKLYMNSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N4O4.Y/c1-25(2)12-21-19(22(30)13-25)9-10-29(21)16-5-8-18(24(27)32)20(11-16)28-15-3-6-17(7-4-15)33-23(31)14-26;/h5,8,10-11,15,17,28H,3-4,6-7,12-14,26H2,1-2H3,(H2,27,32);/q-1;.
What are the key properties of [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium?
[4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium has a molecular weight of 540.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-carbamoyl-5-(6,6-dimethyl-4-oxo-5,7-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-aminoacetate;yttrium is sourced from PubChem (CID 58964147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).