methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate

C29H29N2O3S+ — CID 138600443

About methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate

methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate (PubChem CID 138600443) has the molecular formula C29H29N2O3S+ and a molecular weight of 485.63 g/mol. Its IUPAC name is methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate.

Molecular Properties

• Compound Name: methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate
• PubChem CID: 138600443
• Molecular Formula: C29H29N2O3S+
• Molecular Weight: 485.63 g/mol
• Exact Mass: 485.19
• IUPAC Name: methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate
• SMILES: COS(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/N(C(C)=O)c1ccccc1)=[N+]2c1ccccc1
• InChI: InChI=1S/C29H29N2O3S/c1-22(32)30(23-13-7-5-8-14-23)20-12-11-17-28-29(2,3)26-21-25(35(33)34-4)18-19-27(26)31(28)24-15-9-6-10-16-24/h5-21H,1-4H3/q+1
• InChIKey: RSJARKNRCNSWOU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 49.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.63
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate?

The IUPAC name of methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate (CID 138600443) is methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate.

What is the SMILES notation for methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate?

The canonical SMILES for methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate is COS(=O)c1ccc2c(c1)C(C)(C)C(/C=C/C=C/N(C(C)=O)c1ccccc1)=[N+]2c1ccccc1.

What is the InChIKey of methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate?

The InChIKey is RSJARKNRCNSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2O3S/c1-22(32)30(23-13-7-5-8-14-23)20-12-11-17-28-29(2,3)26-21-25(35(33)34-4)18-19-27(26)31(28)24-15-9-6-10-16-24/h5-21H,1-4H3/q+1.

What are the key properties of methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate?

methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate has a molecular weight of 485.63 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-3,3-dimethyl-1-phenylindol-1-ium-5-sulfinate is sourced from PubChem (CID 138600443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).