methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate

C22H21F2N3O2 — CID 146486352

IUPACmethyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
SMILESCOC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H21F2N3O2/c1-12(2)22-15(5-7-21(28)29-3)16-10-19-13(11-25-26-19)8-20(16)27(22)14-4-6-17(23)18(24)9-14/h4,6,8-12H,5,7H2,1-3H3,(H,25,26)
InChIKeyNSNHNXPXOIYXBX-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.01
Rot. Bonds5

About methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate

methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate (PubChem CID 146486352) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
PubChem CID146486352
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate
SMILESCOC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12
InChIInChI=1S/C22H21F2N3O2/c1-12(2)22-15(5-7-21(28)29-3)16-10-19-13(11-25-26-19)8-20(16)27(22)14-4-6-17(23)18(24)9-14/h4,6,8-12H,5,7H2,1-3H3,(H,25,26)
InChIKeyNSNHNXPXOIYXBX-UHFFFAOYSA-N
XLogP5.01
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
The IUPAC name of methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate (CID 146486352) is methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate.
What is the SMILES notation for methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
The canonical SMILES for methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate is COC(=O)CCc1c(C(C)C)n(-c2ccc(F)c(F)c2)c2cc3cn[nH]c3cc12.
What is the InChIKey of methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
The InChIKey is NSNHNXPXOIYXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-12(2)22-15(5-7-21(28)29-3)16-10-19-13(11-25-26-19)8-20(16)27(22)14-4-6-17(23)18(24)9-14/h4,6,8-12H,5,7H2,1-3H3,(H,25,26).
What are the key properties of methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate?
methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate has a molecular weight of 397.43 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(3,4-difluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoate is sourced from PubChem (CID 146486352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).