3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol

C28H21FN4O — CID 137034026

IUPAC3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
SMILESCc1cccc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)n[nH]c3cc2C)c1
InChIInChI=1S/C28H21FN4O/c1-15-4-3-5-17(8-15)21-13-22-25(9-16(21)2)32-33-28(22)26-14-23-24(31-26)6-7-30-27(23)18-10-19(29)12-20(34)11-18/h3-14,31,34H,1-2H3,(H,32,33)
InChIKeyORWGURGQOXKHDM-UHFFFAOYSA-N
MW448.50 g/mol
LogP6.90
Rot. Bonds3

About 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol

3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (PubChem CID 137034026) has the molecular formula C28H21FN4O and a molecular weight of 448.50 g/mol. Its IUPAC name is 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol.

Molecular Properties

Compound Name3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
PubChem CID137034026
Molecular FormulaC28H21FN4O
Molecular Weight448.50 g/mol
Exact Mass448.17
IUPAC Name3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol
SMILESCc1cccc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)n[nH]c3cc2C)c1
InChIInChI=1S/C28H21FN4O/c1-15-4-3-5-17(8-15)21-13-22-25(9-16(21)2)32-33-28(22)26-14-23-24(31-26)6-7-30-27(23)18-10-19(29)12-20(34)11-18/h3-14,31,34H,1-2H3,(H,32,33)
InChIKeyORWGURGQOXKHDM-UHFFFAOYSA-N
XLogP6.90
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 56.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
The IUPAC name of 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol (CID 137034026) is 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol.
What is the SMILES notation for 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
The canonical SMILES for 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is Cc1cccc(-c2cc3c(-c4cc5c(-c6cc(O)cc(F)c6)nccc5[nH]4)n[nH]c3cc2C)c1.
What is the InChIKey of 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
The InChIKey is ORWGURGQOXKHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O/c1-15-4-3-5-17(8-15)21-13-22-25(9-16(21)2)32-33-28(22)26-14-23-24(31-26)6-7-30-27(23)18-10-19(29)12-20(34)11-18/h3-14,31,34H,1-2H3,(H,32,33).
What are the key properties of 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol?
3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol has a molecular weight of 448.50 g/mol, XLogP of 6.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[2-[6-methyl-5-(3-methylphenyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenol is sourced from PubChem (CID 137034026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).