5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid

C27H24FN3O3 — CID 155318073

IUPAC5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O
InChIInChI=1S/C27H24FN3O3/c1-14(2)25-24(16-9-15(3)26(34-4)21(10-16)27(32)33)20-12-22-17(13-29-30-22)11-23(20)31(25)19-7-5-18(28)6-8-19/h5-14H,1-4H3,(H,29,30)(H,32,33)
InChIKeySZBSCEIURLROLB-UHFFFAOYSA-N
MW457.51 g/mol
LogP6.45
Rot. Bonds5

About 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid

5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid (PubChem CID 155318073) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid
PubChem CID155318073
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid
SMILESCOc1c(C)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O
InChIInChI=1S/C27H24FN3O3/c1-14(2)25-24(16-9-15(3)26(34-4)21(10-16)27(32)33)20-12-22-17(13-29-30-22)11-23(20)31(25)19-7-5-18(28)6-8-19/h5-14H,1-4H3,(H,29,30)(H,32,33)
InChIKeySZBSCEIURLROLB-UHFFFAOYSA-N
XLogP6.45
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid?
The IUPAC name of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid (CID 155318073) is 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid?
The canonical SMILES for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid is COc1c(C)cc(-c2c(C(C)C)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1C(=O)O.
What is the InChIKey of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid?
The InChIKey is SZBSCEIURLROLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-14(2)25-24(16-9-15(3)26(34-4)21(10-16)27(32)33)20-12-22-17(13-29-30-22)11-23(20)31(25)19-7-5-18(28)6-8-19/h5-14H,1-4H3,(H,29,30)(H,32,33).
What are the key properties of 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid?
5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid has a molecular weight of 457.51 g/mol, XLogP of 6.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-2-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 155318073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).