(E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol

C24H28N4O3S — CID 145338054

IUPAC(E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol
SMILESC=C/C(=C\C(=N/C)c1cnc(N2CC3(COC3)c3ccc(S(=O)CC)cc32)nc1)C(C)O
InChIInChI=1S/C24H28N4O3S/c1-5-17(16(3)29)9-21(25-4)18-11-26-23(27-12-18)28-13-24(14-31-15-24)20-8-7-19(10-22(20)28)32(30)6-2/h5,7-12,16,29H,1,6,13-15H2,2-4H3/b17-9+,25-21+
InChIKeySNUABBRMKXZVLN-KPQQKVHQSA-N
MW452.58 g/mol
LogP2.94
Rot. Bonds7

About (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol

(E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol (PubChem CID 145338054) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol.

Molecular Properties

Compound Name(E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol
PubChem CID145338054
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name(E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol
SMILESC=C/C(=C\C(=N/C)c1cnc(N2CC3(COC3)c3ccc(S(=O)CC)cc32)nc1)C(C)O
InChIInChI=1S/C24H28N4O3S/c1-5-17(16(3)29)9-21(25-4)18-11-26-23(27-12-18)28-13-24(14-31-15-24)20-8-7-19(10-22(20)28)32(30)6-2/h5,7-12,16,29H,1,6,13-15H2,2-4H3/b17-9+,25-21+
InChIKeySNUABBRMKXZVLN-KPQQKVHQSA-N
XLogP2.94
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol?
The IUPAC name of (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol (CID 145338054) is (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol.
What is the SMILES notation for (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol?
The canonical SMILES for (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol is C=C/C(=C\C(=N/C)c1cnc(N2CC3(COC3)c3ccc(S(=O)CC)cc32)nc1)C(C)O.
What is the InChIKey of (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol?
The InChIKey is SNUABBRMKXZVLN-KPQQKVHQSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-5-17(16(3)29)9-21(25-4)18-11-26-23(27-12-18)28-13-24(14-31-15-24)20-8-7-19(10-22(20)28)32(30)6-2/h5,7-12,16,29H,1,6,13-15H2,2-4H3/b17-9+,25-21+.
What are the key properties of (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol?
(E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol has a molecular weight of 452.58 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethenyl-5-[2-(6-ethylsulfinylspiro[2H-indole-3,3'-oxetane]-1-yl)pyrimidin-5-yl]-5-methyliminopent-3-en-2-ol is sourced from PubChem (CID 145338054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).