4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide

C28H34FN3O3S — CID 170131128

IUPAC4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide
SMILESCOCC(C)(C)c1c(CCCC2CCS(=O)(=O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H34FN3O3S/c1-28(2,18-35-3)27-23(6-4-5-19-11-13-36(33,34)14-12-19)24-16-25-20(17-30-31-25)15-26(24)32(27)22-9-7-21(29)8-10-22/h7-10,15-17,19H,4-6,11-14,18H2,1-3H3,(H,30,31)
InChIKeyFGKMMNFBGWESIP-UHFFFAOYSA-N
MW511.66 g/mol
LogP5.72
Rot. Bonds8

About 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide

4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide (PubChem CID 170131128) has the molecular formula C28H34FN3O3S and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide.

Molecular Properties

Compound Name4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide
PubChem CID170131128
Molecular FormulaC28H34FN3O3S
Molecular Weight511.66 g/mol
Exact Mass511.23
IUPAC Name4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide
SMILESCOCC(C)(C)c1c(CCCC2CCS(=O)(=O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1
InChIInChI=1S/C28H34FN3O3S/c1-28(2,18-35-3)27-23(6-4-5-19-11-13-36(33,34)14-12-19)24-16-25-20(17-30-31-25)15-26(24)32(27)22-9-7-21(29)8-10-22/h7-10,15-17,19H,4-6,11-14,18H2,1-3H3,(H,30,31)
InChIKeyFGKMMNFBGWESIP-UHFFFAOYSA-N
XLogP5.72
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide?
The IUPAC name of 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide (CID 170131128) is 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide.
What is the SMILES notation for 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide?
The canonical SMILES for 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide is COCC(C)(C)c1c(CCCC2CCS(=O)(=O)CC2)c2cc3[nH]ncc3cc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide?
The InChIKey is FGKMMNFBGWESIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3S/c1-28(2,18-35-3)27-23(6-4-5-19-11-13-36(33,34)14-12-19)24-16-25-20(17-30-31-25)15-26(24)32(27)22-9-7-21(29)8-10-22/h7-10,15-17,19H,4-6,11-14,18H2,1-3H3,(H,30,31).
What are the key properties of 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide?
4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide has a molecular weight of 511.66 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-(4-fluorophenyl)-6-(1-methoxy-2-methylpropan-2-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]propyl]thiane 1,1-dioxide is sourced from PubChem (CID 170131128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).