(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate

C34H47N3O6 — CID 22012979

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCCOC(CN1C(=O)C(CC(=O)OC2CC(C)CCC2C(C)C)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C34H47N3O6/c1-7-41-31(42-8-2)21-37-28-12-10-9-11-27(28)34(32(37)39,36-33(40)35-25-16-13-23(5)14-17-25)20-30(38)43-29-19-24(6)15-18-26(29)22(3)4/h9-14,16-17,22,24,26,29,31H,7-8,15,18-21H2,1-6H3,(H2,35,36,40)
InChIKeySFVHCTVIWHAPQF-UHFFFAOYSA-N
MW593.77 g/mol
LogP6.15
Rot. Bonds12

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (PubChem CID 22012979) has the molecular formula C34H47N3O6 and a molecular weight of 593.77 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
PubChem CID22012979
Molecular FormulaC34H47N3O6
Molecular Weight593.77 g/mol
Exact Mass593.35
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
SMILESCCOC(CN1C(=O)C(CC(=O)OC2CC(C)CCC2C(C)C)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C34H47N3O6/c1-7-41-31(42-8-2)21-37-28-12-10-9-11-27(28)34(32(37)39,36-33(40)35-25-16-13-23(5)14-17-25)20-30(38)43-29-19-24(6)15-18-26(29)22(3)4/h9-14,16-17,22,24,26,29,31H,7-8,15,18-21H2,1-6H3,(H2,35,36,40)
InChIKeySFVHCTVIWHAPQF-UHFFFAOYSA-N
XLogP6.15
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.77
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (CID 22012979) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is CCOC(CN1C(=O)C(CC(=O)OC2CC(C)CCC2C(C)C)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
The InChIKey is SFVHCTVIWHAPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O6/c1-7-41-31(42-8-2)21-37-28-12-10-9-11-27(28)34(32(37)39,36-33(40)35-25-16-13-23(5)14-17-25)20-30(38)43-29-19-24(6)15-18-26(29)22(3)4/h9-14,16-17,22,24,26,29,31H,7-8,15,18-21H2,1-6H3,(H2,35,36,40).
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate has a molecular weight of 593.77 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 22012979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).