CID 177235325

C27H24F2InN4O4S — CID 177235325

IUPAC—
SMILESCOc1cnc(C(F)F)cc1-c1cc(N(C)C(=O)C2(C)COC2)ccc1C(=O)[In]c1nnc(C#CC2CC2)s1
InChIInChI=1S/C20H19F2N2O4.C7H5N2S.In/c1-20(10-28-11-20)19(26)24(2)13-5-4-12(9-25)14(6-13)15-7-16(18(21)22)23-8-17(15)27-3;1-2-6(1)3-4-7-9-8-5-10-7;/h4-8,18H,10-11H2,1-3H3;6H,1-2H2;
InChIKeyUDCJKASZHXGOHX-UHFFFAOYSA-N
MW653.39 g/mol
LogP3.48
Rot. Bonds8

About CID 177235325

CID 177235325 (PubChem CID 177235325) has the molecular formula C27H24F2InN4O4S and a molecular weight of 653.39 g/mol.

Molecular Properties

Compound NameCID 177235325
PubChem CID177235325
Molecular FormulaC27H24F2InN4O4S
Molecular Weight653.39 g/mol
Exact Mass653.05
IUPAC Name—
SMILESCOc1cnc(C(F)F)cc1-c1cc(N(C)C(=O)C2(C)COC2)ccc1C(=O)[In]c1nnc(C#CC2CC2)s1
InChIInChI=1S/C20H19F2N2O4.C7H5N2S.In/c1-20(10-28-11-20)19(26)24(2)13-5-4-12(9-25)14(6-13)15-7-16(18(21)22)23-8-17(15)27-3;1-2-6(1)3-4-7-9-8-5-10-7;/h4-8,18H,10-11H2,1-3H3;6H,1-2H2;
InChIKeyUDCJKASZHXGOHX-UHFFFAOYSA-N
XLogP3.48
TPSA94.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.39
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 177235325?
The IUPAC name of CID 177235325 (CID 177235325) is not available.
What is the SMILES notation for CID 177235325?
The canonical SMILES for CID 177235325 is COc1cnc(C(F)F)cc1-c1cc(N(C)C(=O)C2(C)COC2)ccc1C(=O)[In]c1nnc(C#CC2CC2)s1.
What is the InChIKey of CID 177235325?
The InChIKey is UDCJKASZHXGOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N2O4.C7H5N2S.In/c1-20(10-28-11-20)19(26)24(2)13-5-4-12(9-25)14(6-13)15-7-16(18(21)22)23-8-17(15)27-3;1-2-6(1)3-4-7-9-8-5-10-7;/h4-8,18H,10-11H2,1-3H3;6H,1-2H2;.
What are the key properties of CID 177235325?
CID 177235325 has a molecular weight of 653.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177235325 is sourced from PubChem (CID 177235325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).