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

C29H29ClF2N2O4 — CID 66781785

IUPAC2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCN1c2ccc(C)cc2C[C@@H]1COc1ccc(C(=O)Nc2cc(C(C)(C)C(=O)O)ccc2Cl)c(F)c1F
InChIInChI=1S/C29H29ClF2N2O4/c1-5-34-19(13-17-12-16(2)6-10-23(17)34)15-38-24-11-8-20(25(31)26(24)32)27(35)33-22-14-18(7-9-21(22)30)29(3,4)28(36)37/h6-12,14,19H,5,13,15H2,1-4H3,(H,33,35)(H,36,37)/t19-/m1/s1
InChIKeyNJTYZHXJDMAHGU-LJQANCHMSA-N
MW543.01 g/mol
LogP6.37
Rot. Bonds8

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

2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 66781785) has the molecular formula C29H29ClF2N2O4 and a molecular weight of 543.01 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
PubChem CID66781785
Molecular FormulaC29H29ClF2N2O4
Molecular Weight543.01 g/mol
Exact Mass542.18
IUPAC Name2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
SMILESCCN1c2ccc(C)cc2C[C@@H]1COc1ccc(C(=O)Nc2cc(C(C)(C)C(=O)O)ccc2Cl)c(F)c1F
InChIInChI=1S/C29H29ClF2N2O4/c1-5-34-19(13-17-12-16(2)6-10-23(17)34)15-38-24-11-8-20(25(31)26(24)32)27(35)33-22-14-18(7-9-21(22)30)29(3,4)28(36)37/h6-12,14,19H,5,13,15H2,1-4H3,(H,33,35)(H,36,37)/t19-/m1/s1
InChIKeyNJTYZHXJDMAHGU-LJQANCHMSA-N
XLogP6.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.01
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-{[(2S,4S)-1-[2-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy}benzoic acid
CID 15984101
4-{[(2S,4S)-1-[2-(4-{[(2-chlorophenyl)carbamoyl]amino}-3-methylphenyl)acetyl]-4-fluoropyrrolidin-2-yl]methoxy}benzoic acid
CID 23647830
2-[4-chloro-3-[[2,6-dimethyl-4-[[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11375038
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
CID 11431240
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-4-[(2-chlorophenyl)carbamoylamino]-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44588445
4-[[(2S,4S)-1-[2-[5-chloro-2-fluoro-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44588481
4-[[(2S,4S)-1-[2-[5-chloro-2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44588482
4-[[(2S,4S)-1-[2-[5-chloro-4-[(2-chlorophenyl)carbamoylamino]-2-methylphenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]benzoic acid
CID 44588525
N-{[1-(4-Chlorobenzoyl)-2,3-dihydro-1H-indol-5-YL]methyl}-4-ethoxybenzamide
CID 16033051

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The IUPAC name of 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) is 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid is CCN1c2ccc(C)cc2C[C@@H]1COc1ccc(C(=O)Nc2cc(C(C)(C)C(=O)O)ccc2Cl)c(F)c1F.
What is the InChIKey of 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
The InChIKey is NJTYZHXJDMAHGU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H29ClF2N2O4/c1-5-34-19(13-17-12-16(2)6-10-23(17)34)15-38-24-11-8-20(25(31)26(24)32)27(35)33-22-14-18(7-9-21(22)30)29(3,4)28(36)37/h6-12,14,19H,5,13,15H2,1-4H3,(H,33,35)(H,36,37)/t19-/m1/s1.
What are the key properties of 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid?
2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 543.01 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-[[(2R)-1-ethyl-5-methyl-2,3-dihydroindol-2-yl]methoxy]-2,3-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 66781785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).