[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate

C21H19NO6 — CID 8651549

IUPAC[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3ccccc3oc2=O)c1C
InChIInChI=1S/C21H19NO6/c1-10-17(12(3)23)11(2)22-18(10)19(24)13(4)27-20(25)15-9-14-7-5-6-8-16(14)28-21(15)26/h5-9,13,22H,1-4H3/t13-/m0/s1
InChIKeyHHXDCFFXMLLQKY-ZDUSSCGKSA-N
MW381.38 g/mol
LogP3.37
Rot. Bonds5

About [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate

[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (PubChem CID 8651549) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
PubChem CID8651549
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3ccccc3oc2=O)c1C
InChIInChI=1S/C21H19NO6/c1-10-17(12(3)23)11(2)22-18(10)19(24)13(4)27-20(25)15-9-14-7-5-6-8-16(14)28-21(15)26/h5-9,13,22H,1-4H3/t13-/m0/s1
InChIKeyHHXDCFFXMLLQKY-ZDUSSCGKSA-N
XLogP3.37
TPSA106.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 7785609
methyl 5-[2-(1-benzofuran-2-carbonyloxy)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16503026
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8849897
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 8883305
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 8647586
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8935415
[(1R)-1-phenylethyl] 2-oxochromene-3-carboxylate
CID 894703
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676501
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 40654347

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The IUPAC name of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate (CID 8651549) is [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)c2cc3ccccc3oc2=O)c1C.
What is the InChIKey of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
The InChIKey is HHXDCFFXMLLQKY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H19NO6/c1-10-17(12(3)23)11(2)22-18(10)19(24)13(4)27-20(25)15-9-14-7-5-6-8-16(14)28-21(15)26/h5-9,13,22H,1-4H3/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate?
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate has a molecular weight of 381.38 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 8651549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).