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

C27H21FN4O2 — CID 155318070

IUPAC6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid
SMILESCC(C)c1c(-c2cc(C(=O)O)c3cc[nH]c3c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O2/c1-14(2)26-25(15-9-20(27(33)34)19-7-8-29-23(19)10-15)21-12-22-16(13-30-31-22)11-24(21)32(26)18-5-3-17(28)4-6-18/h3-14,29H,1-2H3,(H,30,31)(H,33,34)
InChIKeyDKPKQSNOMWVWTC-UHFFFAOYSA-N
MW452.49 g/mol
LogP6.62
Rot. Bonds4

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

6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid (PubChem CID 155318070) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid
PubChem CID155318070
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid
SMILESCC(C)c1c(-c2cc(C(=O)O)c3cc[nH]c3c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C27H21FN4O2/c1-14(2)26-25(15-9-20(27(33)34)19-7-8-29-23(19)10-15)21-12-22-16(13-30-31-22)11-24(21)32(26)18-5-3-17(28)4-6-18/h3-14,29H,1-2H3,(H,30,31)(H,33,34)
InChIKeyDKPKQSNOMWVWTC-UHFFFAOYSA-N
XLogP6.62
TPSA86.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid?
The IUPAC name of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid (CID 155318070) is 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid.
What is the SMILES notation for 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid?
The canonical SMILES for 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid is CC(C)c1c(-c2cc(C(=O)O)c3cc[nH]c3c2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid?
The InChIKey is DKPKQSNOMWVWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-14(2)26-25(15-9-20(27(33)34)19-7-8-29-23(19)10-15)21-12-22-16(13-30-31-22)11-24(21)32(26)18-5-3-17(28)4-6-18/h3-14,29H,1-2H3,(H,30,31)(H,33,34).
What are the key properties of 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid?
6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid has a molecular weight of 452.49 g/mol, XLogP of 6.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-1H-indole-4-carboxylic acid is sourced from PubChem (CID 155318070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).