tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C30H35FN4O2 — CID 137352711

IUPACtert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(C)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H35FN4O2/c1-7-19-10-9-11-20(8-2)27(19)35-28(22-16-24(31)18(3)26-21(22)12-14-32-26)23-17-34(15-13-25(23)33-35)29(36)37-30(4,5)6/h9-12,14,16,32H,7-8,13,15,17H2,1-6H3
InChIKeyBVSJRCCOPBFUDS-UHFFFAOYSA-N
MW502.63 g/mol
LogP6.89
Rot. Bonds4

About tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 137352711) 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-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID137352711
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Nametert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(C)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H35FN4O2/c1-7-19-10-9-11-20(8-2)27(19)35-28(22-16-24(31)18(3)26-21(22)12-14-32-26)23-17-34(15-13-25(23)33-35)29(36)37-30(4,5)6/h9-12,14,16,32H,7-8,13,15,17H2,1-6H3
InChIKeyBVSJRCCOPBFUDS-UHFFFAOYSA-N
XLogP6.89
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 ≤ 56.89
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-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 137352711) is tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(C)c3[nH]ccc13)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is BVSJRCCOPBFUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-7-19-10-9-11-20(8-2)27(19)35-28(22-16-24(31)18(3)26-21(22)12-14-32-26)23-17-34(15-13-25(23)33-35)29(36)37-30(4,5)6/h9-12,14,16,32H,7-8,13,15,17H2,1-6H3.
What are the key properties of tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-(2,6-diethylphenyl)-3-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 502.63 g/mol, XLogP of 6.89, 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-(6-fluoro-7-methyl-1H-indol-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 137352711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).