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

C25H19ClFN3O2 — CID 155318021

IUPAC4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2cc(C(=O)O)ccc2Cl)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H19ClFN3O2/c1-13(2)24-23(18-9-14(25(31)32)3-8-20(18)26)19-11-21-15(12-28-29-21)10-22(19)30(24)17-6-4-16(27)5-7-17/h3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyIUINNVIQAQGHLV-UHFFFAOYSA-N
MW447.90 g/mol
LogP6.79
Rot. Bonds4

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

4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155318021) has the molecular formula C25H19ClFN3O2 and a molecular weight of 447.90 g/mol. Its IUPAC name is 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155318021
Molecular FormulaC25H19ClFN3O2
Molecular Weight447.90 g/mol
Exact Mass447.11
IUPAC Name4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCC(C)c1c(-c2cc(C(=O)O)ccc2Cl)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C25H19ClFN3O2/c1-13(2)24-23(18-9-14(25(31)32)3-8-20(18)26)19-11-21-15(12-28-29-21)10-22(19)30(24)17-6-4-16(27)5-7-17/h3-13H,1-2H3,(H,28,29)(H,31,32)
InChIKeyIUINNVIQAQGHLV-UHFFFAOYSA-N
XLogP6.79
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.90
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155318021) is 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is CC(C)c1c(-c2cc(C(=O)O)ccc2Cl)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is IUINNVIQAQGHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClFN3O2/c1-13(2)24-23(18-9-14(25(31)32)3-8-20(18)26)19-11-21-15(12-28-29-21)10-22(19)30(24)17-6-4-16(27)5-7-17/h3-13H,1-2H3,(H,28,29)(H,31,32).
What are the key properties of 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 447.90 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155318021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).