methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

C22H18ClFN2O4 — CID 39339581

IUPACmethyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@@H]1C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C22H18ClFN2O4/c1-10-16(22(28)30-3)18(17-13-5-4-6-14(23)19(13)26-21(17)27)20(25-10)12-8-7-11(24)9-15(12)29-2/h4-9,17,25H,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyCAOGRFFEHDYBJY-QGZVFWFLSA-N
MW428.85 g/mol
LogP4.66
Rot. Bonds4

About methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate

methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 39339581) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID39339581
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Namemethyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@@H]1C(=O)Nc2c(Cl)cccc21
InChIInChI=1S/C22H18ClFN2O4/c1-10-16(22(28)30-3)18(17-13-5-4-6-14(23)19(13)26-21(17)27)20(25-10)12-8-7-11(24)9-15(12)29-2/h4-9,17,25H,1-3H3,(H,26,27)/t17-/m1/s1
InChIKeyCAOGRFFEHDYBJY-QGZVFWFLSA-N
XLogP4.66
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-(7-chloro-2-oxo-1,3-dihydroindol-3-yl)-5-(2-fluoro-4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 42653975
methyl 4-[(3S)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-2-methyl-5-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 98226409
methyl 2-methyl-4-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 39377503
methyl 4-[(3R)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 39351546
methyl 4-[(3S)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]-2-methyl-5-thiophen-2-yl-1H-pyrrole-3-carboxylate
CID 92859220
methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 39377870
methyl 5-(3,4-dimethoxyphenyl)-2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-1H-pyrrole-3-carboxylate
CID 93232877
methyl 5-(3-methoxyphenyl)-2-methyl-4-[(3R)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-1H-pyrrole-3-carboxylate
CID 51720209
methyl 5-(furan-2-yl)-2-methyl-4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1H-pyrrole-3-carboxylate
CID 42654162
methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate
CID 98139924
methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-thiophen-3-yl-1H-pyrrole-3-carboxylate
CID 93232872
methyl 2-(2,3-dichlorophenyl)-4-fluorobenzoate
CID 134617679

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate (CID 39339581) is methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2ccc(F)cc2OC)c1[C@@H]1C(=O)Nc2c(Cl)cccc21.
What is the InChIKey of methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is CAOGRFFEHDYBJY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-10-16(22(28)30-3)18(17-13-5-4-6-14(23)19(13)26-21(17)27)20(25-10)12-8-7-11(24)9-15(12)29-2/h4-9,17,25H,1-3H3,(H,26,27)/t17-/m1/s1.
What are the key properties of methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate?
methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 428.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R)-7-chloro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-fluoro-2-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 39339581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).