CID 69403690

C30H38FN2O4SSi — CID 69403690

IUPAC—
SMILESCCOC(=O)Cn1c(C)c(C(c2ccc[nH]2)S(=O)(=O)c2ccccc2)c2cc(F)ccc21.CC[Si](CC)CC
InChIInChI=1S/C24H23FN2O4S.C6H15Si/c1-3-31-22(28)15-27-16(2)23(19-14-17(25)11-12-21(19)27)24(20-10-7-13-26-20)32(29,30)18-8-5-4-6-9-18;1-4-7(5-2)6-3/h4-14,24,26H,3,15H2,1-2H3;4-6H2,1-3H3
InChIKeyFSNFXYMWRMOBGS-UHFFFAOYSA-N
MW569.80 g/mol
LogP7.08
Rot. Bonds10

About CID 69403690

CID 69403690 (PubChem CID 69403690) has the molecular formula C30H38FN2O4SSi and a molecular weight of 569.80 g/mol.

Molecular Properties

Compound NameCID 69403690
PubChem CID69403690
Molecular FormulaC30H38FN2O4SSi
Molecular Weight569.80 g/mol
Exact Mass569.23
IUPAC Name—
SMILESCCOC(=O)Cn1c(C)c(C(c2ccc[nH]2)S(=O)(=O)c2ccccc2)c2cc(F)ccc21.CC[Si](CC)CC
InChIInChI=1S/C24H23FN2O4S.C6H15Si/c1-3-31-22(28)15-27-16(2)23(19-14-17(25)11-12-21(19)27)24(20-10-7-13-26-20)32(29,30)18-8-5-4-6-9-18;1-4-7(5-2)6-3/h4-14,24,26H,3,15H2,1-2H3;4-6H2,1-3H3
InChIKeyFSNFXYMWRMOBGS-UHFFFAOYSA-N
XLogP7.08
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.80
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[3-[1-(1-benzothiophen-3-yl)ethyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 138662978
ethyl 2-[2-(benzenesulfonylimino)-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 40849384
methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 68761897
ethyl 2-[3-(2,3-dihydroquinolin-2-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate
CID 143286248
methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67043779
ethyl 2-[(3S)-6-fluoro-3-[methyl-[2-(2-methylphenyl)acetyl]amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123908885
ethyl 2-[3-(2,3-dihydro-1,2-benzothiazol-5-ylmethyl)-5-fluoro-2-methylindol-1-yl]acetate
CID 145445888
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
ethyl 2-[(3S)-6-fluoro-3-[methyl(3-phenylpropanoyl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 123604306
2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
2-[5-fluoro-3-[4-[(4-fluorophenyl)sulfonylamino]cyclohexyl]-2-methylindol-1-yl]acetic acid
CID 130422471
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649

Frequently Asked Questions

What is the IUPAC name of CID 69403690?
The IUPAC name of CID 69403690 (CID 69403690) is not available.
What is the SMILES notation for CID 69403690?
The canonical SMILES for CID 69403690 is CCOC(=O)Cn1c(C)c(C(c2ccc[nH]2)S(=O)(=O)c2ccccc2)c2cc(F)ccc21.CC[Si](CC)CC.
What is the InChIKey of CID 69403690?
The InChIKey is FSNFXYMWRMOBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4S.C6H15Si/c1-3-31-22(28)15-27-16(2)23(19-14-17(25)11-12-21(19)27)24(20-10-7-13-26-20)32(29,30)18-8-5-4-6-9-18;1-4-7(5-2)6-3/h4-14,24,26H,3,15H2,1-2H3;4-6H2,1-3H3.
What are the key properties of CID 69403690?
CID 69403690 has a molecular weight of 569.80 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69403690 is sourced from PubChem (CID 69403690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).