ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate

C22H22FN3O2 — CID 146486318

IUPACethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate
SMILESCCOC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H22FN3O2/c1-5-28-22(27)20-16-10-18-14(11-24-25-18)9-19(16)26(21(20)12(2)3)15-6-7-17(23)13(4)8-15/h6-12H,5H2,1-4H3,(H,24,25)
InChIKeyAWVNIAMADPISDS-UHFFFAOYSA-N
MW379.44 g/mol
LogP5.25
Rot. Bonds4

About ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate

ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate (PubChem CID 146486318) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate
PubChem CID146486318
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Nameethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate
SMILESCCOC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H22FN3O2/c1-5-28-22(27)20-16-10-18-14(11-24-25-18)9-19(16)26(21(20)12(2)3)15-6-7-17(23)13(4)8-15/h6-12H,5H2,1-4H3,(H,24,25)
InChIKeyAWVNIAMADPISDS-UHFFFAOYSA-N
XLogP5.25
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.44
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate?
The IUPAC name of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate (CID 146486318) is ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate.
What is the SMILES notation for ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate?
The canonical SMILES for ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate is CCOC(=O)c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cn[nH]c3cc12.
What is the InChIKey of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate?
The InChIKey is AWVNIAMADPISDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-5-28-22(27)20-16-10-18-14(11-24-25-18)9-19(16)26(21(20)12(2)3)15-6-7-17(23)13(4)8-15/h6-12H,5H2,1-4H3,(H,24,25).
What are the key properties of ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate?
ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate has a molecular weight of 379.44 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-fluoro-3-methylphenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazole-7-carboxylate is sourced from PubChem (CID 146486318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).