methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate

C29H30FN3O3 — CID 146486238

IUPACmethyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C29H30FN3O3/c1-35-28(34)20-14-29(15-20)12-19(13-29)26-23-11-24-18(16-31-32-24)10-25(23)33(22-4-2-21(30)3-5-22)27(26)17-6-8-36-9-7-17/h2-5,10-11,16-17,19-20H,6-9,12-15H2,1H3,(H,31,32)
InChIKeyDIXQUUXTZQHZQN-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.99
Rot. Bonds4

About methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate

methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate (PubChem CID 146486238) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
PubChem CID146486238
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Namemethyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate
SMILESCOC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2
InChIInChI=1S/C29H30FN3O3/c1-35-28(34)20-14-29(15-20)12-19(13-29)26-23-11-24-18(16-31-32-24)10-25(23)33(22-4-2-21(30)3-5-22)27(26)17-6-8-36-9-7-17/h2-5,10-11,16-17,19-20H,6-9,12-15H2,1H3,(H,31,32)
InChIKeyDIXQUUXTZQHZQN-UHFFFAOYSA-N
XLogP5.99
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
The IUPAC name of methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate (CID 146486238) is methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
The canonical SMILES for methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate is COC(=O)C1CC2(C1)CC(c1c(C3CCOCC3)n(-c3ccc(F)cc3)c3cc4cn[nH]c4cc13)C2.
What is the InChIKey of methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
The InChIKey is DIXQUUXTZQHZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-35-28(34)20-14-29(15-20)12-19(13-29)26-23-11-24-18(16-31-32-24)10-25(23)33(22-4-2-21(30)3-5-22)27(26)17-6-8-36-9-7-17/h2-5,10-11,16-17,19-20H,6-9,12-15H2,1H3,(H,31,32).
What are the key properties of methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate?
methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 146486238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).