ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate

C25H29NO5 — CID 22714448

IUPACethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C25H29NO5/c1-5-29-23(27)14-20(17-9-7-6-8-10-17)21-15-26-22-13-18(11-12-19(21)22)30-16-24(28)31-25(2,3)4/h6-13,15,20,26H,5,14,16H2,1-4H3
InChIKeyWRJMOZMWVWTXMH-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.97
Rot. Bonds8

About ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate

ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate (PubChem CID 22714448) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate
PubChem CID22714448
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nameethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)OC(C)(C)C)ccc12
InChIInChI=1S/C25H29NO5/c1-5-29-23(27)14-20(17-9-7-6-8-10-17)21-15-26-22-13-18(11-12-19(21)22)30-16-24(28)31-25(2,3)4/h6-13,15,20,26H,5,14,16H2,1-4H3
InChIKeyWRJMOZMWVWTXMH-UHFFFAOYSA-N
XLogP4.97
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate (CID 22714448) is ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)c1c[nH]c2cc(OCC(=O)OC(C)(C)C)ccc12.
What is the InChIKey of ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate?
The InChIKey is WRJMOZMWVWTXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-5-29-23(27)14-20(17-9-7-6-8-10-17)21-15-26-22-13-18(11-12-19(21)22)30-16-24(28)31-25(2,3)4/h6-13,15,20,26H,5,14,16H2,1-4H3.
What are the key properties of ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate?
ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate has a molecular weight of 423.51 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-1H-indol-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 22714448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).