4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine

C26H27FN4O4S — CID 58137187

IUPAC4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C26H27FN4O4S/c27-21-3-5-23(6-4-21)35-12-1-15-36(32,33)18-22-17-25(31-10-13-34-14-11-31)30-26(29-22)20-2-7-24-19(16-20)8-9-28-24/h2-9,16-17,28H,1,10-15,18H2
InChIKeyBKLAQYNKDTULGB-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.98
Rot. Bonds9

About 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine

4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine (PubChem CID 58137187) has the molecular formula C26H27FN4O4S and a molecular weight of 510.59 g/mol. Its IUPAC name is 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine
PubChem CID58137187
Molecular FormulaC26H27FN4O4S
Molecular Weight510.59 g/mol
Exact Mass510.17
IUPAC Name4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine
SMILESO=S(=O)(CCCOc1ccc(F)cc1)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1
InChIInChI=1S/C26H27FN4O4S/c27-21-3-5-23(6-4-21)35-12-1-15-36(32,33)18-22-17-25(31-10-13-34-14-11-31)30-26(29-22)20-2-7-24-19(16-20)8-9-28-24/h2-9,16-17,28H,1,10-15,18H2
InChIKeyBKLAQYNKDTULGB-UHFFFAOYSA-N
XLogP3.98
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine (CID 58137187) is 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine is O=S(=O)(CCCOc1ccc(F)cc1)Cc1cc(N2CCOCC2)nc(-c2ccc3[nH]ccc3c2)n1.
What is the InChIKey of 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine?
The InChIKey is BKLAQYNKDTULGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c27-21-3-5-23(6-4-21)35-12-1-15-36(32,33)18-22-17-25(31-10-13-34-14-11-31)30-26(29-22)20-2-7-24-19(16-20)8-9-28-24/h2-9,16-17,28H,1,10-15,18H2.
What are the key properties of 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine?
4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine has a molecular weight of 510.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[3-(4-fluorophenoxy)propylsulfonylmethyl]-2-(1H-indol-5-yl)pyrimidin-4-yl]morpholine is sourced from PubChem (CID 58137187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).