[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

About [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

[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 (PubChem CID 58964145) has the molecular formula C29H38N5O5Y- and a molecular weight of 625.56 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-(2-aminobutanoylamino)acetate;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-(2-aminobutanoylamino)acetate;yttrium
PubChem CID	58964145
Molecular Formula	C29H38N5O5Y-
Molecular Weight	625.56 g/mol
Exact Mass	625.19
IUPAC Name	[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
SMILES	CCC(N)C(=O)NCC(=O)OC1CCC(Nc2cc(-n3c[c-]c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.[Y]
InChI	InChI=1S/C29H38N5O5.Y/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;/h7,10,12-13,17,19,22,33H,4-6,8-9,14-16,30H2,1-3H3,(H2,31,37)(H,32,38);/q-1;
InChIKey	KNNWXPYWOGGDBM-UHFFFAOYSA-N
XLogP	2.65
TPSA	158.54 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.56
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

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-(2-aminobutanoylamino)acetate;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-(2-aminobutanoylamino)acetate;yttrium (CID 58964145) is [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.

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-(2-aminobutanoylamino)acetate;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-(2-aminobutanoylamino)acetate;yttrium is CCC(N)C(=O)NCC(=O)OC1CCC(Nc2cc(-n3c[c-]c4c3CC(C)(C)CC4=O)ccc2C(N)=O)CC1.[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-(2-aminobutanoylamino)acetate;yttrium?

The InChIKey is KNNWXPYWOGGDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N5O5.Y/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;/h7,10,12-13,17,19,22,33H,4-6,8-9,14-16,30H2,1-3H3,(H2,31,37)(H,32,38);/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-(2-aminobutanoylamino)acetate;yttrium?

[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 has a molecular weight of 625.56 g/mol, XLogP of 2.65, 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-dihydro-3H-indol-3-id-1-yl)anilino]cyclohexyl] 2-(2-aminobutanoylamino)acetate;yttrium is sourced from PubChem (CID 58964145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).