(4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate

C30H34N4O5 — CID 71000677

About (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate

(4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate (PubChem CID 71000677) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• PubChem CID: 71000677
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate
• SMILES: Cc1cc(C)c(/C=C2\C(=O)N(C(=O)N(C)CCN(C)C(=O)OCc3cc(C)c(O)c(C)c3)c3ccccc32)[nH]1
• InChI: InChI=1S/C30H34N4O5/c1-18-13-21(4)31-25(18)16-24-23-9-7-8-10-26(23)34(28(24)36)29(37)32(5)11-12-33(6)30(38)39-17-22-14-19(2)27(35)20(3)15-22/h7-10,13-16,31,35H,11-12,17H2,1-6H3/b24-16-
• InChIKey: VAPXDDRHJRGVPA-JLPGSUDCSA-N
• XLogP: 5.16
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate (CID 71000677) is (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate is Cc1cc(C)c(/C=C2\C(=O)N(C(=O)N(C)CCN(C)C(=O)OCc3cc(C)c(O)c(C)c3)c3ccccc32)[nH]1.

What is the InChIKey of (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is VAPXDDRHJRGVPA-JLPGSUDCSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-18-13-21(4)31-25(18)16-24-23-9-7-8-10-26(23)34(28(24)36)29(37)32(5)11-12-33(6)30(38)39-17-22-14-19(2)27(35)20(3)15-22/h7-10,13-16,31,35H,11-12,17H2,1-6H3/b24-16-.

What are the key properties of (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate?

(4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 530.63 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-hydroxy-3,5-dimethylphenyl)methyl N-[2-[[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxoindole-1-carbonyl]-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 71000677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).