methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate

C19H16ClF2NO2 — CID 18175147

IUPACmethyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClF2NO2/c1-25-18(24)4-2-3-13-14-10-12(20)6-8-17(14)23-19(13)11-5-7-15(21)16(22)9-11/h5-10,23H,2-4H2,1H3
InChIKeyGHJKHWGOSMMYHF-UHFFFAOYSA-N
MW363.79 g/mol
LogP5.26
Rot. Bonds5

About methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate

methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate (PubChem CID 18175147) has the molecular formula C19H16ClF2NO2 and a molecular weight of 363.79 g/mol. Its IUPAC name is methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate
PubChem CID18175147
Molecular FormulaC19H16ClF2NO2
Molecular Weight363.79 g/mol
Exact Mass363.08
IUPAC Namemethyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate
SMILESCOC(=O)CCCc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(Cl)cc12
InChIInChI=1S/C19H16ClF2NO2/c1-25-18(24)4-2-3-13-14-10-12(20)6-8-17(14)23-19(13)11-5-7-15(21)16(22)9-11/h5-10,23H,2-4H2,1H3
InChIKeyGHJKHWGOSMMYHF-UHFFFAOYSA-N
XLogP5.26
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.79
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate?
The IUPAC name of methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate (CID 18175147) is methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate.
What is the SMILES notation for methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate?
The canonical SMILES for methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate is COC(=O)CCCc1c(-c2ccc(F)c(F)c2)[nH]c2ccc(Cl)cc12.
What is the InChIKey of methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate?
The InChIKey is GHJKHWGOSMMYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2NO2/c1-25-18(24)4-2-3-13-14-10-12(20)6-8-17(14)23-19(13)11-5-7-15(21)16(22)9-11/h5-10,23H,2-4H2,1H3.
What are the key properties of methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate?
methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate has a molecular weight of 363.79 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-chloro-2-(3,4-difluorophenyl)-1H-indol-3-yl]butanoate is sourced from PubChem (CID 18175147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).