ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate

C21H22FNO5 — CID 67622626

IUPACethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate
SMILESCCCOc1ccc2[nH]c(OC(=O)OCC)c(-c3ccc(OC)c(F)c3)c2c1
InChIInChI=1S/C21H22FNO5/c1-4-10-27-14-7-8-17-15(12-14)19(20(23-17)28-21(24)26-5-2)13-6-9-18(25-3)16(22)11-13/h6-9,11-12,23H,4-5,10H2,1-3H3
InChIKeyJKHYXUFQEKRIDP-UHFFFAOYSA-N
MW387.41 g/mol
LogP5.31
Rot. Bonds7

About ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate

ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate (PubChem CID 67622626) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate.

Molecular Properties

Compound Nameethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate
PubChem CID67622626
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Nameethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate
SMILESCCCOc1ccc2[nH]c(OC(=O)OCC)c(-c3ccc(OC)c(F)c3)c2c1
InChIInChI=1S/C21H22FNO5/c1-4-10-27-14-7-8-17-15(12-14)19(20(23-17)28-21(24)26-5-2)13-6-9-18(25-3)16(22)11-13/h6-9,11-12,23H,4-5,10H2,1-3H3
InChIKeyJKHYXUFQEKRIDP-UHFFFAOYSA-N
XLogP5.31
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.41
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl [3-(3-fluoro-4-methoxyphenyl)-5-methoxy-6-phenylmethoxy-1H-indol-2-yl] carbonate
CID 67622122
[6-cyclopentyloxy-3-(3-fluoro-4-methoxyphenyl)-5-methoxy-1H-indol-2-yl] ethyl carbonate
CID 67622292
2-[5-butoxy-2-(3-fluoro-4-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 4587028
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
(3,5-dichloro-1H-indol-2-yl) ethyl carbonate
CID 22362544
ethyl 3-(4-chlorophenyl)-5-ethoxy-1H-indole-2-carboxylate
CID 94830137
2-methoxy-5-propoxybenzoic acid
CID 82265622
2-fluoro-4-(3-fluoro-4-propoxyphenyl)-1-propoxybenzene
CID 19799924
diethyl 2-(3-fluoro-4-methoxyphenyl)propanedioate
CID 62795748
ethyl 5-[3-(3-fluoro-4-methoxyphenyl)phenyl]-2H-triazole-4-carboxylate
CID 169400053
ethyl [4-[4-(2-hydroxyethoxy)phenyl]phenyl] carbonate
CID 23213034
5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
CID 169402524

Frequently Asked Questions

What is the IUPAC name of ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate?
The IUPAC name of ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate (CID 67622626) is ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate.
What is the SMILES notation for ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate?
The canonical SMILES for ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate is CCCOc1ccc2[nH]c(OC(=O)OCC)c(-c3ccc(OC)c(F)c3)c2c1.
What is the InChIKey of ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate?
The InChIKey is JKHYXUFQEKRIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-4-10-27-14-7-8-17-15(12-14)19(20(23-17)28-21(24)26-5-2)13-6-9-18(25-3)16(22)11-13/h6-9,11-12,23H,4-5,10H2,1-3H3.
What are the key properties of ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate?
ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate has a molecular weight of 387.41 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3-(3-fluoro-4-methoxyphenyl)-5-propoxy-1H-indol-2-yl] carbonate is sourced from PubChem (CID 67622626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).