2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide

C32H30FN3O5 — CID 5079094

IUPAC2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(C2CC=CCC2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C32H30FN3O5/c1-41-25-17-15-24(16-18-25)34-31(39)29(22-7-3-2-4-8-22)36(19-21-11-13-23(33)14-12-21)28(37)20-35-27-10-6-5-9-26(27)30(38)32(35)40/h2-3,5-6,9-18,22,29H,4,7-8,19-20H2,1H3,(H,34,39)
InChIKeyVUERZEGJNAPGOI-UHFFFAOYSA-N
MW555.61 g/mol
LogP4.76
Rot. Bonds9

About 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide

2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide (PubChem CID 5079094) has the molecular formula C32H30FN3O5 and a molecular weight of 555.61 g/mol. Its IUPAC name is 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
PubChem CID5079094
Molecular FormulaC32H30FN3O5
Molecular Weight555.61 g/mol
Exact Mass555.22
IUPAC Name2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)C(C2CC=CCC2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
InChIInChI=1S/C32H30FN3O5/c1-41-25-17-15-24(16-18-25)34-31(39)29(22-7-3-2-4-8-22)36(19-21-11-13-23(33)14-12-21)28(37)20-35-27-10-6-5-9-26(27)30(38)32(35)40/h2-3,5-6,9-18,22,29H,4,7-8,19-20H2,1H3,(H,34,39)
InChIKeyVUERZEGJNAPGOI-UHFFFAOYSA-N
XLogP4.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide
CID 3631672
2-cyclohex-3-en-1-yl-N-(2,4-dimethoxyphenyl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]acetamide
CID 43819786
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide
CID 43819547
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 43819548
N-(1,3-benzodioxol-5-yl)-2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]amino]acetamide
CID 43820003
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
CID 43819486
2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide
CID 4128731
2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N,2-bis(4-methoxyphenyl)acetamide
CID 43819499
(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 2721651
2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-propan-2-ylphenyl)acetamide
CID 43819456
2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide
CID 43819709
2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 43819501

Frequently Asked Questions

What is the IUPAC name of 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide (CID 5079094) is 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C(C2CC=CCC2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1.
What is the InChIKey of 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is VUERZEGJNAPGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O5/c1-41-25-17-15-24(16-18-25)34-31(39)29(22-7-3-2-4-8-22)36(19-21-11-13-23(33)14-12-21)28(37)20-35-27-10-6-5-9-26(27)30(38)32(35)40/h2-3,5-6,9-18,22,29H,4,7-8,19-20H2,1H3,(H,34,39).
What are the key properties of 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide?
2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 555.61 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohex-3-en-1-yl-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 5079094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).