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

C30H35FN4O2 — CID 137351982

IUPACtert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C30H35FN4O2/c1-8-18-11-10-12-19(9-2)25(18)35-26(21-13-14-23(31)24-20(21)15-16-32-24)22-17-34(28(36)37-29(3,4)5)30(6,7)27(22)33-35/h10-16,32H,8-9,17H2,1-7H3
InChIKeyLSAMWKLRWLBNMX-UHFFFAOYSA-N
MW502.63 g/mol
LogP7.27
Rot. Bonds4

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

tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate (PubChem CID 137351982) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
PubChem CID137351982
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Nametert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)C2(C)C
InChIInChI=1S/C30H35FN4O2/c1-8-18-11-10-12-19(9-2)25(18)35-26(21-13-14-23(31)24-20(21)15-16-32-24)22-17-34(28(36)37-29(3,4)5)30(6,7)27(22)33-35/h10-16,32H,8-9,17H2,1-7H3
InChIKeyLSAMWKLRWLBNMX-UHFFFAOYSA-N
XLogP7.27
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.63
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate (CID 137351982) is tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)C2(C)C.
What is the InChIKey of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
The InChIKey is LSAMWKLRWLBNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-8-18-11-10-12-19(9-2)25(18)35-26(21-13-14-23(31)24-20(21)15-16-32-24)22-17-34(28(36)37-29(3,4)5)30(6,7)27(22)33-35/h10-16,32H,8-9,17H2,1-7H3.
What are the key properties of tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate?
tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 7.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,6-diethylphenyl)-3-(7-fluoro-1H-indol-4-yl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-5-carboxylate is sourced from PubChem (CID 137351982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).