ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate

C26H26F2N2O4S — CID 162554382

IUPACethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)F)s3)ccc21
InChIInChI=1S/C26H26F2N2O4S/c1-2-33-24(32)15-29-14-23(31)30-11-10-18-12-19(8-9-22(18)30)34-16-20-13-21(25(35-20)26(27)28)17-6-4-3-5-7-17/h3-9,12-13,26,29H,2,10-11,14-16H2,1H3
InChIKeyHGYKLAXXCQXNQC-UHFFFAOYSA-N
MW500.57 g/mol
LogP4.97
Rot. Bonds10

About ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate

ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate (PubChem CID 162554382) has the molecular formula C26H26F2N2O4S and a molecular weight of 500.57 g/mol. Its IUPAC name is ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate
PubChem CID162554382
Molecular FormulaC26H26F2N2O4S
Molecular Weight500.57 g/mol
Exact Mass500.16
IUPAC Nameethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CNCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)F)s3)ccc21
InChIInChI=1S/C26H26F2N2O4S/c1-2-33-24(32)15-29-14-23(31)30-11-10-18-12-19(8-9-22(18)30)34-16-20-13-21(25(35-20)26(27)28)17-6-4-3-5-7-17/h3-9,12-13,26,29H,2,10-11,14-16H2,1H3
InChIKeyHGYKLAXXCQXNQC-UHFFFAOYSA-N
XLogP4.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate (CID 162554382) is ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate is CCOC(=O)CNCC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)F)s3)ccc21.
What is the InChIKey of ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate?
The InChIKey is HGYKLAXXCQXNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O4S/c1-2-33-24(32)15-29-14-23(31)30-11-10-18-12-19(8-9-22(18)30)34-16-20-13-21(25(35-20)26(27)28)17-6-4-3-5-7-17/h3-9,12-13,26,29H,2,10-11,14-16H2,1H3.
What are the key properties of ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate?
ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate has a molecular weight of 500.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[5-[[5-(difluoromethyl)-4-phenylthiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 162554382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).