tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

C28H31N3O4S — CID 67173590

About tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (PubChem CID 67173590) has the molecular formula C28H31N3O4S and a molecular weight of 505.64 g/mol. Its IUPAC name is tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
• PubChem CID: 67173590
• Molecular Formula: C28H31N3O4S
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.20
• IUPAC Name: tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
• SMILES: Cc1cc(S(=O)(=O)n2ccc3ccccc32)c(C(=O)OC(C)(C)C)c2c3c(n(C)c12)CC1CCC3N1
• InChI: InChI=1S/C28H31N3O4S/c1-16-14-22(36(33,34)31-13-12-17-8-6-7-9-20(17)31)24(27(32)35-28(2,3)4)25-23-19-11-10-18(29-19)15-21(23)30(5)26(16)25/h6-9,12-14,18-19,29H,10-11,15H2,1-5H3
• InChIKey: LOBFWFOBPQSVLW-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 82.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?

The IUPAC name of tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (CID 67173590) is tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate.

What is the SMILES notation for tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?

The canonical SMILES for tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is Cc1cc(S(=O)(=O)n2ccc3ccccc32)c(C(=O)OC(C)(C)C)c2c3c(n(C)c12)CC1CCC3N1.

What is the InChIKey of tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?

The InChIKey is LOBFWFOBPQSVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O4S/c1-16-14-22(36(33,34)31-13-12-17-8-6-7-9-20(17)31)24(27(32)35-28(2,3)4)25-23-19-11-10-18(29-19)15-21(23)30(5)26(16)25/h6-9,12-14,18-19,29H,10-11,15H2,1-5H3.

What are the key properties of tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?

tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-indol-1-ylsulfonyl-7,9-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is sourced from PubChem (CID 67173590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).