2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid

C28H26Cl2F2N2O4 — CID 66782289

IUPAC2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCN1c2ccc(Cl)cc2C[C@@H]1COc1cc(F)c(C(=O)Nc2cc(Cl)cc(C(C)(C)C(=O)O)c2)cc1F
InChIInChI=1S/C28H26Cl2F2N2O4/c1-4-34-20(8-15-7-17(29)5-6-24(15)34)14-38-25-13-22(31)21(12-23(25)32)26(35)33-19-10-16(9-18(30)11-19)28(2,3)27(36)37/h5-7,9-13,20H,4,8,14H2,1-3H3,(H,33,35)(H,36,37)/t20-/m1/s1
InChIKeyFUZBIDFYXZLBMH-HXUWFJFHSA-N
MW563.43 g/mol
LogP6.72
Rot. Bonds8

About 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid

2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 66782289) has the molecular formula C28H26Cl2F2N2O4 and a molecular weight of 563.43 g/mol. Its IUPAC name is 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID66782289
Molecular FormulaC28H26Cl2F2N2O4
Molecular Weight563.43 g/mol
Exact Mass562.12
IUPAC Name2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCN1c2ccc(Cl)cc2C[C@@H]1COc1cc(F)c(C(=O)Nc2cc(Cl)cc(C(C)(C)C(=O)O)c2)cc1F
InChIInChI=1S/C28H26Cl2F2N2O4/c1-4-34-20(8-15-7-17(29)5-6-24(15)34)14-38-25-13-22(31)21(12-23(25)32)26(35)33-19-10-16(9-18(30)11-19)28(2,3)27(36)37/h5-7,9-13,20H,4,8,14H2,1-3H3,(H,33,35)(H,36,37)/t20-/m1/s1
InChIKeyFUZBIDFYXZLBMH-HXUWFJFHSA-N
XLogP6.72
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.43
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

4-[[(2S,4S)-1-[2-[3-chloro-4-[(5-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 25147778
4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44587965
4-[[(2S,4S)-1-[2-[3-chloro-4-[(4-fluoro-2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44588004
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44588481
ethyl (Z)-3-amino-2-(1-benzyl-5-chloro-2-oxo-3H-indol-3-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 145990653
4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
CID 10304333
2-[3-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-dimethylbenzoyl]amino]-5-fluorophenyl]acetic acid
CID 66781635
2-[3-[[5-chloro-4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
CID 66781740
2-[5-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]-2-fluorophenyl]acetic acid
CID 66781782
2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 66781785
2-[3-chloro-5-[[4-[[(2S)-4,6-dimethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]phenyl]-2,2-difluoroacetic acid
CID 66781786
1-[3-[[4-[[(2S)-7-chloro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2-fluorobenzoyl]amino]-4-methylphenyl]cyclopropane-1-carboxylic acid
CID 66781850

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid (CID 66782289) is 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid is CCN1c2ccc(Cl)cc2C[C@@H]1COc1cc(F)c(C(=O)Nc2cc(Cl)cc(C(C)(C)C(=O)O)c2)cc1F.
What is the InChIKey of 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is FUZBIDFYXZLBMH-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H26Cl2F2N2O4/c1-4-34-20(8-15-7-17(29)5-6-24(15)34)14-38-25-13-22(31)21(12-23(25)32)26(35)33-19-10-16(9-18(30)11-19)28(2,3)27(36)37/h5-7,9-13,20H,4,8,14H2,1-3H3,(H,33,35)(H,36,37)/t20-/m1/s1.
What are the key properties of 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 563.43 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66782289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).