2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid

C15H18N2O3 — CID 101348377

IUPAC2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid
SMILESCCC1=C(C)C(=O)N/C1=C\c1cc(C)c(CC(=O)O)[nH]1
InChIInChI=1S/C15H18N2O3/c1-4-11-9(3)15(20)17-13(11)6-10-5-8(2)12(16-10)7-14(18)19/h5-6,16H,4,7H2,1-3H3,(H,17,20)(H,18,19)/b13-6-
InChIKeyLFOAJVFHRLABAQ-MLPAPPSSSA-N
MW274.32 g/mol
LogP2.15
Rot. Bonds4

About 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid

2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid (PubChem CID 101348377) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid
PubChem CID101348377
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid
SMILESCCC1=C(C)C(=O)N/C1=C\c1cc(C)c(CC(=O)O)[nH]1
InChIInChI=1S/C15H18N2O3/c1-4-11-9(3)15(20)17-13(11)6-10-5-8(2)12(16-10)7-14(18)19/h5-6,16H,4,7H2,1-3H3,(H,17,20)(H,18,19)/b13-6-
InChIKeyLFOAJVFHRLABAQ-MLPAPPSSSA-N
XLogP2.15
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid with MolForge

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Related Compounds

(5Z)-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3-methylpyrrol-2-one
CID 15297627
(5Z)-4-ethyl-5-[(4-ethyl-3-methyl-1H-pyrrol-2-yl)methylidene]-3-methylpyrrol-2-one
CID 24766671
2-[3-methyl-5-(methylamino)-1H-pyrrol-2-yl]acetic acid;hydrochloride
CID 91433435
(5Z)-5-[[5-[(2,2-dimethyl-1,3-dioxan-5-ylidene)methyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]methylidene]-4-ethyl-3-methylpyrrol-2-one
CID 102472265
3-[(5Z)-5-[[4-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]methylidene]-2-[(3-ethyl-4-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
CID 98046493
(5E)-5-[[3,4-diethyl-5-(2-methylbenzoyl)-1H-pyrrol-2-yl]methylidene]-3,4-diethylpyrrol-2-one
CID 102099901
2-[4-(carboxymethyl)-2,5-dimethylphenyl]acetic acid
CID 658274
(5E)-5-[(3,4-diethyl-1H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-one
CID 10538284
methyl 3-[(2Z)-2-[[5-[[5-[(Z)-(5-bromo-3-ethyl-4-methylpyrrol-2-ylidene)methyl]-3-ethyl-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4,5-dimethylpyrrol-3-yl]propanoate
CID 164672975
(5Z)-3-butyl-5-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-methylpyrrol-2-one
CID 11615854
2-(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)acetic acid
CID 82526321
2-(5-formyl-4-methyl-1H-pyrrol-2-yl)acetic acid
CID 143553249

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid?
The IUPAC name of 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid (CID 101348377) is 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid is CCC1=C(C)C(=O)N/C1=C\c1cc(C)c(CC(=O)O)[nH]1.
What is the InChIKey of 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid?
The InChIKey is LFOAJVFHRLABAQ-MLPAPPSSSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-4-11-9(3)15(20)17-13(11)6-10-5-8(2)12(16-10)7-14(18)19/h5-6,16H,4,7H2,1-3H3,(H,17,20)(H,18,19)/b13-6-.
What are the key properties of 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid?
2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid has a molecular weight of 274.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-methyl-1H-pyrrol-2-yl]acetic acid is sourced from PubChem (CID 101348377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).