4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

C18H24N2O4 — CID 67840910

IUPAC4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(Cc2[nH]cc(C)c2CCC(=O)OC)[nH]c(C(=O)O)c1C
InChIInChI=1S/C18H24N2O4/c1-5-12-11(3)17(18(22)23)20-15(12)8-14-13(10(2)9-19-14)6-7-16(21)24-4/h9,19-20H,5-8H2,1-4H3,(H,22,23)
InChIKeyADOAWTLMUGVUHX-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.92
Rot. Bonds7

About 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid

4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 67840910) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID67840910
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(Cc2[nH]cc(C)c2CCC(=O)OC)[nH]c(C(=O)O)c1C
InChIInChI=1S/C18H24N2O4/c1-5-12-11(3)17(18(22)23)20-15(12)8-14-13(10(2)9-19-14)6-7-16(21)24-4/h9,19-20H,5-8H2,1-4H3,(H,22,23)
InChIKeyADOAWTLMUGVUHX-UHFFFAOYSA-N
XLogP2.92
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[5-[5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carbonyl]-4-ethyl-3-methyl-1H-pyrrol-2-yl]methyl]-4-ethyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 134869807
5-[[5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 11295237
benzyl 5-[[3-(3-hydroxypropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylate
CID 67584303
5-[(5-formyl-3,4-dimethyl-1H-pyrrol-2-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 164678796
5-[[5-[(5-carboxy-3,4-diethyl-1H-pyrrol-2-yl)methyl]-3,4-bis(3-ethoxy-3-oxopropyl)-1H-pyrrol-2-yl]methyl]-3,4-diethyl-1H-pyrrole-2-carboxylic acid
CID 10746518
5-formyl-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 22571039
5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 58555021
3-(3-methoxy-3-oxopropyl)-2-methyl-4-[(4-methyl-3-propyl-1H-pyrrol-2-yl)methyl]cyclopenta-1,3-diene-1-carboxylic acid
CID 58555016
benzyl 4-(3-methoxy-3-oxopropyl)-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-5-phenylmethoxycarbonyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 5123242
methyl 3-[2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-3-(3-oxopropyl)-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
CID 156594133
methyl 3-(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoate
CID 71049848
4-tert-butyl-5-[[5-[(3-tert-butyl-5-carboxy-4-methyl-1H-pyrrol-2-yl)methyl]-3,4-diethyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid
CID 11038511

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid (CID 67840910) is 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is CCc1c(Cc2[nH]cc(C)c2CCC(=O)OC)[nH]c(C(=O)O)c1C.
What is the InChIKey of 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ADOAWTLMUGVUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-12-11(3)17(18(22)23)20-15(12)8-14-13(10(2)9-19-14)6-7-16(21)24-4/h9,19-20H,5-8H2,1-4H3,(H,22,23).
What are the key properties of 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid?
4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-[[3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67840910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).