(2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid

C27H25ClFNO4 — CID 70861171

IUPAC(2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid
SMILESCCC1C(C(=O)c2ccc(Cl)cc2)c2c(F)cccc2N1c1ccccc1CO[C@@H](C)C(=O)O
InChIInChI=1S/C27H25ClFNO4/c1-3-21-25(26(31)17-11-13-19(28)14-12-17)24-20(29)8-6-10-23(24)30(21)22-9-5-4-7-18(22)15-34-16(2)27(32)33/h4-14,16,21,25H,3,15H2,1-2H3,(H,32,33)/t16-,21?,25?/m0/s1
InChIKeyONHFXXFNWOQFJB-JOABDTNPSA-N
MW481.95 g/mol
LogP6.37
Rot. Bonds8

About (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid

(2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid (PubChem CID 70861171) has the molecular formula C27H25ClFNO4 and a molecular weight of 481.95 g/mol. Its IUPAC name is (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid
PubChem CID70861171
Molecular FormulaC27H25ClFNO4
Molecular Weight481.95 g/mol
Exact Mass481.15
IUPAC Name(2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid
SMILESCCC1C(C(=O)c2ccc(Cl)cc2)c2c(F)cccc2N1c1ccccc1CO[C@@H](C)C(=O)O
InChIInChI=1S/C27H25ClFNO4/c1-3-21-25(26(31)17-11-13-19(28)14-12-17)24-20(29)8-6-10-23(24)30(21)22-9-5-4-7-18(22)15-34-16(2)27(32)33/h4-14,16,21,25H,3,15H2,1-2H3,(H,32,33)/t16-,21?,25?/m0/s1
InChIKeyONHFXXFNWOQFJB-JOABDTNPSA-N
XLogP6.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid with MolForge

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Related Compounds

(2R)-2-[(2-chloro-3-fluorophenyl)methoxy]propanoic acid
CID 104875534
2-[(2-chlorophenyl)methoxy]propanoic acid
CID 24699510
(2S)-2-(naphthalen-1-ylmethoxy)propanoic acid
CID 104876043
1-(4-bromophenyl)-2-[(2-fluorophenyl)methoxy]propan-1-one
CID 63937365
4-chloro-N-[(2S)-1-[(2-fluorophenyl)methylamino]-4-methyl-1-oxopentan-2-yl]benzamide
CID 8871221
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methoxy]ethanone
CID 63935941
2-[2-(2-aminobutyl)-6-fluorophenoxy]propanoic acid
CID 112616003
1-(3,4-difluorophenyl)-2-phenylmethoxypropan-1-one
CID 62030770
(2S)-2-[(2-bromo-5-fluorophenyl)methoxy]propanoic acid
CID 104875993
(2S)-2-[(3-chloro-4-pyridinyl)methoxy]propanoic acid
CID 104876476
4-[1-[[5-chloro-2-[(2,6-difluorophenoxy)methyl]benzoyl]amino]ethyl]benzoic acid
CID 69346846
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid?
The IUPAC name of (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid (CID 70861171) is (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid is CCC1C(C(=O)c2ccc(Cl)cc2)c2c(F)cccc2N1c1ccccc1CO[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid?
The InChIKey is ONHFXXFNWOQFJB-JOABDTNPSA-N. The full InChI is InChI=1S/C27H25ClFNO4/c1-3-21-25(26(31)17-11-13-19(28)14-12-17)24-20(29)8-6-10-23(24)30(21)22-9-5-4-7-18(22)15-34-16(2)27(32)33/h4-14,16,21,25H,3,15H2,1-2H3,(H,32,33)/t16-,21?,25?/m0/s1.
What are the key properties of (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid?
(2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid has a molecular weight of 481.95 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[3-(4-chlorobenzoyl)-2-ethyl-4-fluoro-2,3-dihydroindol-1-yl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 70861171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).