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

C27H28FN3O8 — CID 146486397

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

6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146486397) has the molecular formula C27H28FN3O8 and a molecular weight of 541.53 g/mol. Its IUPAC name is 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146486397
• Molecular Formula: C27H28FN3O8
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.19
• IUPAC Name: 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(C)c1c(CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
• InChI: InChI=1S/C27H28FN3O8/c1-12(2)21-16(7-8-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)17-10-18-13(11-29-30-18)9-19(17)31(21)15-5-3-14(28)4-6-15/h3-6,9-12,22-25,27,33-35H,7-8H2,1-2H3,(H,29,30)(H,36,37)
• InChIKey: QUYVLDAAUKZWRL-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 167.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146486397) is 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(C)c1c(CCC(=O)OC2OC(C(=O)O)C(O)C(O)C2O)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.

What is the InChIKey of 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is QUYVLDAAUKZWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O8/c1-12(2)21-16(7-8-20(32)38-27-24(35)22(33)23(34)25(39-27)26(36)37)17-10-18-13(11-29-30-18)9-19(17)31(21)15-5-3-14(28)4-6-15/h3-6,9-12,22-25,27,33-35H,7-8H2,1-2H3,(H,29,30)(H,36,37).

What are the key properties of 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 541.53 g/mol, XLogP of 2.14, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146486397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).