tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate

C30H34ClFN4O2 — CID 137352116

About tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate

tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 137352116) has the molecular formula C30H34ClFN4O2 and a molecular weight of 537.08 g/mol. Its IUPAC name is tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• PubChem CID: 137352116
• Molecular Formula: C30H34ClFN4O2
• Molecular Weight: 537.08 g/mol
• Exact Mass: 536.24
• IUPAC Name: tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
• SMILES: CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]cc(Cl)c13)CN(C(=O)OC(C)(C)C)C2(C)C
• InChI: InChI=1S/C30H34ClFN4O2/c1-8-17-11-10-12-18(9-2)25(17)36-26(19-13-14-22(32)24-23(19)21(31)15-33-24)20-16-35(28(37)38-29(3,4)5)30(6,7)27(20)34-36/h10-15,33H,8-9,16H2,1-7H3
• InChIKey: BOXSXEHNUKFRGW-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.08
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?

The IUPAC name of tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate (CID 137352116) is tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate.

What is the SMILES notation for tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?

The canonical SMILES for tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]cc(Cl)c13)CN(C(=O)OC(C)(C)C)C2(C)C.

What is the InChIKey of tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?

The InChIKey is BOXSXEHNUKFRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN4O2/c1-8-17-11-10-12-18(9-2)25(17)36-26(19-13-14-22(32)24-23(19)21(31)15-33-24)20-16-35(28(37)38-29(3,4)5)30(6,7)27(20)34-36/h10-15,33H,8-9,16H2,1-7H3.

What are the key properties of tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?

tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 537.08 g/mol, XLogP of 7.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(3-chloro-7-fluoro-1H-indol-4-yl)-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 137352116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).