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

C25H26N2O6 — CID 39377870

IUPACmethyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1[C@H]1C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C25H26N2O6/c1-12-7-8-16-15(9-12)20(24(28)27-16)21-19(25(29)33-6)13(2)26-22(21)14-10-17(30-3)23(32-5)18(11-14)31-4/h7-11,20,26H,1-6H3,(H,27,28)/t20-/m0/s1
InChIKeyNQUKMKOPRLEDFL-FQEVSTJZSA-N
MW450.49 g/mol
LogP4.19
Rot. Bonds6

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

methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate (PubChem CID 39377870) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
PubChem CID39377870
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namemethyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1[C@H]1C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C25H26N2O6/c1-12-7-8-16-15(9-12)20(24(28)27-16)21-19(25(29)33-6)13(2)26-22(21)14-10-17(30-3)23(32-5)18(11-14)31-4/h7-11,20,26H,1-6H3,(H,27,28)/t20-/m0/s1
InChIKeyNQUKMKOPRLEDFL-FQEVSTJZSA-N
XLogP4.19
TPSA98.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
methyl 5-(4-methoxyphenyl)-2-methyl-4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1H-pyrrole-3-carboxylate
CID 42655394
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 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-[(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 4-[(3S)-5-bromo-2-oxo-1,3-dihydroindol-3-yl]-5-(furan-2-yl)-2-methyl-1H-pyrrole-3-carboxylate
CID 98139924
2-methoxyethyl 2-methyl-4-(2-oxo-1,3-dihydroindol-3-yl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 101469284
dimethyl 4-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102489606
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 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The IUPAC name of 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) is methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(-c2cc(OC)c(OC)c(OC)c2)c1[C@H]1C(=O)Nc2ccc(C)cc21.
What is the InChIKey of methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
The InChIKey is NQUKMKOPRLEDFL-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-12-7-8-16-15(9-12)20(24(28)27-16)21-19(25(29)33-6)13(2)26-22(21)14-10-17(30-3)23(32-5)18(11-14)31-4/h7-11,20,26H,1-6H3,(H,27,28)/t20-/m0/s1.
What are the key properties of methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate?
methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[(3S)-5-methyl-2-oxo-1,3-dihydroindol-3-yl]-5-(3,4,5-trimethoxyphenyl)-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 39377870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).