methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate

C19H15BrN2O4 — CID 98139924

IUPACmethyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccco2)c1[C@H]1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C19H15BrN2O4/c1-9-14(19(24)25-2)16(17(21-9)13-4-3-7-26-13)15-11-8-10(20)5-6-12(11)22-18(15)23/h3-8,15,21H,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyZNNVKKPGGBQDAH-HNNXBMFYSA-N
MW415.24 g/mol
LogP4.22
Rot. Bonds3

About methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate

methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 98139924) has the molecular formula C19H15BrN2O4 and a molecular weight of 415.24 g/mol. Its IUPAC name is methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID98139924
Molecular FormulaC19H15BrN2O4
Molecular Weight415.24 g/mol
Exact Mass414.02
IUPAC Namemethyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2ccco2)c1[C@H]1C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C19H15BrN2O4/c1-9-14(19(24)25-2)16(17(21-9)13-4-3-7-26-13)15-11-8-10(20)5-6-12(11)22-18(15)23/h3-8,15,21H,1-2H3,(H,22,23)/t15-/m0/s1
InChIKeyZNNVKKPGGBQDAH-HNNXBMFYSA-N
XLogP4.22
TPSA84.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.24
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-(furan-2-yl)-2-methyl-4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1H-pyrrole-3-carboxylate
CID 42654162
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-(4-methoxyphenyl)-2-methyl-4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1H-pyrrole-3-carboxylate
CID 42655394
methyl 4-[(3R)-5-fluoro-2-oxo-1,3-dihydroindol-3-yl]-5-(4-methoxyphenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 39351546
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 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 2-methyl-4-[(3R)-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
CID 39377503
2-methoxyethyl 2-methyl-4-(2-oxo-1,3-dihydroindol-3-yl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 101469284
4-bromo-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylic acid
CID 91672852
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate (CID 98139924) is methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2ccco2)c1[C@H]1C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is ZNNVKKPGGBQDAH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15BrN2O4/c1-9-14(19(24)25-2)16(17(21-9)13-4-3-7-26-13)15-11-8-10(20)5-6-12(11)22-18(15)23/h3-8,15,21H,1-2H3,(H,22,23)/t15-/m0/s1.
What are the key properties of methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate?
methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 415.24 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 98139924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).