1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C35H59N5O5S — CID 142041951

About 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 142041951) has the molecular formula C35H59N5O5S and a molecular weight of 661.95 g/mol. Its IUPAC name is 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• PubChem CID: 142041951
• Molecular Formula: C35H59N5O5S
• Molecular Weight: 661.95 g/mol
• Exact Mass: 661.42
• IUPAC Name: 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
• SMILES: CCC(C)C.CCCCCC(S)CC.COn1cc(C)c2ccccc21.O=C1CNC(=O)CNC(=O)C2CCCCN2C(=O)CN1
• InChI: InChI=1S/C12H18N4O4.C10H11NO.C8H18S.C5H12/c17-9-5-13-10(18)6-15-12(20)8-3-1-2-4-16(8)11(19)7-14-9;1-8-7-11(12-2)10-6-4-3-5-9(8)10;1-3-5-6-7-8(9)4-2;1-4-5(2)3/h8H,1-7H2,(H,13,18)(H,14,17)(H,15,20);3-7H,1-2H3;8-9H,3-7H2,1-2H3;5H,4H2,1-3H3
• InChIKey: WVDOMMWOUREKSS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 121.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.95
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The IUPAC name of 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 142041951) is 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

What is the SMILES notation for 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The canonical SMILES for 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(C)C.CCCCCC(S)CC.COn1cc(C)c2ccccc21.O=C1CNC(=O)CNC(=O)C2CCCCN2C(=O)CN1.

What is the InChIKey of 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

The InChIKey is WVDOMMWOUREKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4.C10H11NO.C8H18S.C5H12/c17-9-5-13-10(18)6-15-12(20)8-3-1-2-4-16(8)11(19)7-14-9;1-8-7-11(12-2)10-6-4-3-5-9(8)10;1-3-5-6-7-8(9)4-2;1-4-5(2)3/h8H,1-7H2,(H,13,18)(H,14,17)(H,15,20);3-7H,1-2H3;8-9H,3-7H2,1-2H3;5H,4H2,1-3H3.

What are the key properties of 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?

1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 661.95 g/mol, XLogP of 5.07, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-3-methylindole;2-methylbutane;octane-3-thiol;1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 142041951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).