(2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

C25H26N2O4 — CID 145130496

IUPAC(2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESC=CCCn1cc(C#C[C@@H](C)O)c2c(C(=O)OCc3ccccc3C)c(C)[nH]c2c1=O
InChIInChI=1S/C25H26N2O4/c1-5-6-13-27-14-19(12-11-17(3)28)22-21(18(4)26-23(22)24(27)29)25(30)31-15-20-10-8-7-9-16(20)2/h5,7-10,14,17,26,28H,1,6,13,15H2,2-4H3/t17-/m1/s1
InChIKeyZCWLNLGASHGWJD-QGZVFWFLSA-N
MW418.49 g/mol
LogP3.61
Rot. Bonds6

About (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate

(2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 145130496) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID145130496
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name(2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESC=CCCn1cc(C#C[C@@H](C)O)c2c(C(=O)OCc3ccccc3C)c(C)[nH]c2c1=O
InChIInChI=1S/C25H26N2O4/c1-5-6-13-27-14-19(12-11-17(3)28)22-21(18(4)26-23(22)24(27)29)25(30)31-15-20-10-8-7-9-16(20)2/h5,7-10,14,17,26,28H,1,6,13,15H2,2-4H3/t17-/m1/s1
InChIKeyZCWLNLGASHGWJD-QGZVFWFLSA-N
XLogP3.61
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1,2-oxazole;2-methylpropyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate;prop-1-ene
CID 145130493
ethyl 4-(4,4-difluoro-3-hydroxy-3-phenylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452234
ethyl 4-[2-(3-hydroxy-1-methyl-2-oxoindol-3-yl)ethynyl]-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 122452243
ethane;2-methylhexan-2-yl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
CID 145130568
(2-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321743
(2-methylphenyl)methyl 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359862
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(2-methylphenyl)methyl prop-2-ynoate
CID 175312012
(2-methylphenyl)methyl 2,2,2-trifluoroacetate
CID 2753147
(2-methylphenyl)methyl 2-(4,5-dichloro-6-oxopyridazin-1-yl)benzoate
CID 24572321
(2-methylphenyl)methyl 2-amino-4-methylpentanoate
CID 112510029
methyl 2-methyl-3-[(2-methylphenyl)methylamino]propanoate
CID 60649455

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 145130496) is (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is C=CCCn1cc(C#C[C@@H](C)O)c2c(C(=O)OCc3ccccc3C)c(C)[nH]c2c1=O.
What is the InChIKey of (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is ZCWLNLGASHGWJD-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-5-6-13-27-14-19(12-11-17(3)28)22-21(18(4)26-23(22)24(27)29)25(30)31-15-20-10-8-7-9-16(20)2/h5,7-10,14,17,26,28H,1,6,13,15H2,2-4H3/t17-/m1/s1.
What are the key properties of (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
(2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 6-but-3-enyl-4-[(3R)-3-hydroxybut-1-ynyl]-2-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 145130496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).