4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

C27H25N3O3 — CID 155285013

IUPAC4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1
InChIInChI=1S/C27H25N3O3/c1-27(2,16-33-3)25-24(17-9-11-18(12-10-17)26(31)32)21-14-22-19(15-28-29-22)13-23(21)30(25)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyYQAGKIWGMNEFGB-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.80
Rot. Bonds6

About 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid

4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (PubChem CID 155285013) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
PubChem CID155285013
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1
InChIInChI=1S/C27H25N3O3/c1-27(2,16-33-3)25-24(17-9-11-18(12-10-17)26(31)32)21-14-22-19(15-28-29-22)13-23(21)30(25)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,28,29)(H,31,32)
InChIKeyYQAGKIWGMNEFGB-UHFFFAOYSA-N
XLogP5.80
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The IUPAC name of 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid (CID 155285013) is 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid.
What is the SMILES notation for 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The canonical SMILES for 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc3[nH]ncc3cc2n1-c1ccccc1.
What is the InChIKey of 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
The InChIKey is YQAGKIWGMNEFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-27(2,16-33-3)25-24(17-9-11-18(12-10-17)26(31)32)21-14-22-19(15-28-29-22)13-23(21)30(25)20-7-5-4-6-8-20/h4-15H,16H2,1-3H3,(H,28,29)(H,31,32).
What are the key properties of 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid?
4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid has a molecular weight of 439.52 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(1-methoxy-2-methylpropan-2-yl)-5-phenyl-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid is sourced from PubChem (CID 155285013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).