4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea

C49H54N8O9S2 — CID 157141801

About 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea

4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea (PubChem CID 157141801) has the molecular formula C49H54N8O9S2 and a molecular weight of 963.15 g/mol. Its IUPAC name is 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea.

Molecular Properties

• Compound Name: 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
• PubChem CID: 157141801
• Molecular Formula: C49H54N8O9S2
• Molecular Weight: 963.15 g/mol
• Exact Mass: 962.35
• IUPAC Name: 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea
• SMILES: COc1cc(-c2ccc3c(c2N)CCC3)ccn1.COc1cc(-c2ccc3c(c2N=C=O)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(C)(=O)=O)CCC3)ccn1.CS(N)(=O)=O
• InChI: InChI=1S/C17H19N3O4S.C16H14N2O2.C15H16N2O.CH5NO2S/c1-24-15-10-12(8-9-18-15)14-7-6-11-4-3-5-13(11)16(14)19-17(21)20-25(2,22)23;1-20-15-9-12(7-8-17-15)14-6-5-11-3-2-4-13(11)16(14)18-10-19;1-18-14-9-11(7-8-17-14)13-6-5-10-3-2-4-12(10)15(13)16;1-5(2,3)4/h6-10H,3-5H2,1-2H3,(H2,19,20,21);5-9H,2-4H2,1H3;5-9H,2-4,16H2,1H3;1H3,(H2,2,3,4)
• InChIKey: AKGSEAGNMZDJPH-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 257.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.15
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?

The IUPAC name of 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea (CID 157141801) is 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea.

What is the SMILES notation for 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?

The canonical SMILES for 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea is COc1cc(-c2ccc3c(c2N)CCC3)ccn1.COc1cc(-c2ccc3c(c2N=C=O)CCC3)ccn1.COc1cc(-c2ccc3c(c2NC(=O)NS(C)(=O)=O)CCC3)ccn1.CS(N)(=O)=O.

What is the InChIKey of 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?

The InChIKey is AKGSEAGNMZDJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S.C16H14N2O2.C15H16N2O.CH5NO2S/c1-24-15-10-12(8-9-18-15)14-7-6-11-4-3-5-13(11)16(14)19-17(21)20-25(2,22)23;1-20-15-9-12(7-8-17-15)14-6-5-11-3-2-4-13(11)16(14)18-10-19;1-18-14-9-11(7-8-17-14)13-6-5-10-3-2-4-12(10)15(13)16;1-5(2,3)4/h6-10H,3-5H2,1-2H3,(H2,19,20,21);5-9H,2-4H2,1H3;5-9H,2-4,16H2,1H3;1H3,(H2,2,3,4).

What are the key properties of 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea?

4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea has a molecular weight of 963.15 g/mol, XLogP of 7.27, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine;methanesulfonamide;5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-amine;1-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-3-methylsulfonylurea is sourced from PubChem (CID 157141801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).