Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole

C₆₂H₇₂BrN₅O₆S₂ — CID 158070662

About Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole

Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole (PubChem CID 158070662) has the molecular formula C₆₂H₇₂BrN₅O₆S₂ and a molecular weight of 1127.32 g/mol. Its IUPAC name is tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole.

Molecular Properties

• Compound Name: Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole
• PubChem CID: 158070662
• Molecular Formula: C₆₂H₇₂BrN₅O₆S₂
• Molecular Weight: 1127.32 g/mol
• Exact Mass: 1125.41
• IUPAC Name: tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole
• SMILES: CC(C)(C)OC(=O)n1ccc2cccc(CBr)c21.CSCc1cccc2cc[nH]c12.CSCc1cccc2ccn(C(=O)OC(C)(C)C)c12.Cc1cccc2cc[nH]c12.Cc1cccc2ccn(C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C15H19NO2S.C14H16BrNO2.C14H17NO2.C10H11NS.C9H9N/c1-15(2,3)18-14(17)16-9-8-11-6-5-7-12(10-19-4)13(11)16;1-14(2,3)18-13(17)16-8-7-10-5-4-6-11(9-15)12(10)16;1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4;1-12-7-9-4-2-3-8-5-6-11-10(8)9;1-7-3-2-4-8-5-6-10-9(7)8/h5-9H,10H2,1-4H3;4-8H,9H2,1-3H3;5-9H,1-4H3;2-6,11H,7H2,1H3;2-6,10H,1H3
• InChIKey: FLTZFSCBOGMRDS-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 125.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.32
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?

The IUPAC name of Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole (CID 158070662) is tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole.

What is the SMILES notation for Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?

The canonical SMILES for Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole is CC(C)(C)OC(=O)n1ccc2cccc(CBr)c21.CSCc1cccc2cc[nH]c12.CSCc1cccc2ccn(C(=O)OC(C)(C)C)c12.Cc1cccc2cc[nH]c12.Cc1cccc2ccn(C(=O)OC(C)(C)C)c12.

What is the InChIKey of Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?

The InChIKey is FLTZFSCBOGMRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2S.C14H16BrNO2.C14H17NO2.C10H11NS.C9H9N/c1-15(2,3)18-14(17)16-9-8-11-6-5-7-12(10-19-4)13(11)16;1-14(2,3)18-13(17)16-8-7-10-5-4-6-11(9-15)12(10)16;1-10-6-5-7-11-8-9-15(12(10)11)13(16)17-14(2,3)4;1-12-7-9-4-2-3-8-5-6-11-10(8)9;1-7-3-2-4-8-5-6-10-9(7)8/h5-9H,10H2,1-4H3;4-8H,9H2,1-3H3;5-9H,1-4H3;2-6,11H,7H2,1H3;2-6,10H,1H3.

What are the key properties of Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole?

Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole has a molecular weight of 1127.32 g/mol, XLogP of 17.85, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl 7-(bromomethyl)indole-1-carboxylate;tert-butyl 7-methylindole-1-carboxylate;tert-butyl 7-(methylsulfanylmethyl)indole-1-carboxylate;7-methyl-1H-indole;7-(methylsulfanylmethyl)-1H-indole is sourced from PubChem (CID 158070662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158070662 — identifiers, structure, computed properties (public domain)

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