tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

C27H28ClN3O4S — CID 67085367

About tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate

tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (PubChem CID 67085367) has the molecular formula C27H28ClN3O4S and a molecular weight of 526.06 g/mol. Its IUPAC name is tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-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-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
• PubChem CID: 67085367
• Molecular Formula: C27H28ClN3O4S
• Molecular Weight: 526.06 g/mol
• Exact Mass: 525.15
• IUPAC Name: tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate
• SMILES: Cn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4[nH]c5ccccc5c4Cl)ccc31)C1CCC(C2)N1
• InChI: InChI=1S/C27H28ClN3O4S/c1-27(2,3)35-26(32)23-20(36(33,34)25-24(28)15-7-5-6-8-16(15)30-25)12-11-18-22(23)21-17-10-9-14(29-17)13-19(21)31(18)4/h5-8,11-12,14,17,29-30H,9-10,13H2,1-4H3
• InChIKey: BZRRGVVLAUBKLL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.06
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-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-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate (CID 67085367) is tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-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-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-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-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate is Cn1c2c(c3c(C(=O)OC(C)(C)C)c(S(=O)(=O)c4[nH]c5ccccc5c4Cl)ccc31)C1CCC(C2)N1.

What is the InChIKey of tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene-4-carboxylate?

The InChIKey is BZRRGVVLAUBKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4S/c1-27(2,3)35-26(32)23-20(36(33,34)25-24(28)15-7-5-6-8-16(15)30-25)12-11-18-22(23)21-17-10-9-14(29-17)13-19(21)31(18)4/h5-8,11-12,14,17,29-30H,9-10,13H2,1-4H3.

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

tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-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 526.06 g/mol, XLogP of 5.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[(3-chloro-1H-indol-2-yl)sulfonyl]-9-methyl-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 67085367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).