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

C34H47N3O7 — CID 22013008

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

(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (PubChem CID 22013008) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
• PubChem CID: 22013008
• Molecular Formula: C34H47N3O7
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.34
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
• SMILES: CCOC(CN1C(=O)C(CC(=O)OC2CC(C)CCC2C(C)C)(NC(=O)Nc2cccc(OC)c2)c2ccccc21)OCC
• InChI: InChI=1S/C34H47N3O7/c1-7-42-31(43-8-2)21-37-28-15-10-9-14-27(28)34(32(37)39,36-33(40)35-24-12-11-13-25(19-24)41-6)20-30(38)44-29-18-23(5)16-17-26(29)22(3)4/h9-15,19,22-23,26,29,31H,7-8,16-18,20-21H2,1-6H3,(H2,35,36,40)
• InChIKey: BXEIIAPISJCSAT-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate (CID 22013008) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is CCOC(CN1C(=O)C(CC(=O)OC2CC(C)CCC2C(C)C)(NC(=O)Nc2cccc(OC)c2)c2ccccc21)OCC.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?

The InChIKey is BXEIIAPISJCSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-7-42-31(43-8-2)21-37-28-15-10-9-14-27(28)34(32(37)39,36-33(40)35-24-12-11-13-25(19-24)41-6)20-30(38)44-29-18-23(5)16-17-26(29)22(3)4/h9-15,19,22-23,26,29,31H,7-8,16-18,20-21H2,1-6H3,(H2,35,36,40).

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate?

(5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate has a molecular weight of 609.76 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate is sourced from PubChem (CID 22013008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).