6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

C29H30FN3O3 — CID 146486221

IUPAC6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H30FN3O3/c1-16-8-21(2-3-23(16)30)33-25-9-18-15-31-32-24(18)10-22(25)26(27(33)17-4-6-36-7-5-17)19-11-29(12-19)13-20(14-29)28(34)35/h2-3,8-10,15,17,19-20H,4-7,11-14H2,1H3,(H,31,32)(H,34,35)
InChIKeyKWKQSXONUWCNIK-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.21
Rot. Bonds4

About 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid

6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (PubChem CID 146486221) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
PubChem CID146486221
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C29H30FN3O3/c1-16-8-21(2-3-23(16)30)33-25-9-18-15-31-32-24(18)10-22(25)26(27(33)17-4-6-36-7-5-17)19-11-29(12-19)13-20(14-29)28(34)35/h2-3,8-10,15,17,19-20H,4-7,11-14H2,1H3,(H,31,32)(H,34,35)
InChIKeyKWKQSXONUWCNIK-UHFFFAOYSA-N
XLogP6.21
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The IUPAC name of 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid (CID 146486221) is 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The canonical SMILES for 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC4(CC(C(=O)O)C4)C3)c3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
The InChIKey is KWKQSXONUWCNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-16-8-21(2-3-23(16)30)33-25-9-18-15-31-32-24(18)10-22(25)26(27(33)17-4-6-36-7-5-17)19-11-29(12-19)13-20(14-29)28(34)35/h2-3,8-10,15,17,19-20H,4-7,11-14H2,1H3,(H,31,32)(H,34,35).
What are the key properties of 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid?
6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid has a molecular weight of 487.58 g/mol, XLogP of 6.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid is sourced from PubChem (CID 146486221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).