4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid

C18H19NO3 — CID 162041150

IUPAC4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(CC(=O)C2(C)CC2)cc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C18H19NO3/c1-11-3-4-12(8-16(20)18(2)5-6-18)7-14(11)13-9-15(17(21)22)19-10-13/h3-4,7,9-10,19H,5-6,8H2,1-2H3,(H,21,22)
InChIKeyXMCZFYGSZOSNMV-UHFFFAOYSA-N
MW297.35 g/mol
LogP3.60
Rot. Bonds5

About 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid

4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid (PubChem CID 162041150) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid
PubChem CID162041150
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid
SMILESCc1ccc(CC(=O)C2(C)CC2)cc1-c1c[nH]c(C(=O)O)c1
InChIInChI=1S/C18H19NO3/c1-11-3-4-12(8-16(20)18(2)5-6-18)7-14(11)13-9-15(17(21)22)19-10-13/h3-4,7,9-10,19H,5-6,8H2,1-2H3,(H,21,22)
InChIKeyXMCZFYGSZOSNMV-UHFFFAOYSA-N
XLogP3.60
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid (CID 162041150) is 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid is Cc1ccc(CC(=O)C2(C)CC2)cc1-c1c[nH]c(C(=O)O)c1.
What is the InChIKey of 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?
The InChIKey is XMCZFYGSZOSNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-3-4-12(8-16(20)18(2)5-6-18)7-14(11)13-9-15(17(21)22)19-10-13/h3-4,7,9-10,19H,5-6,8H2,1-2H3,(H,21,22).
What are the key properties of 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid?
4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-[2-(1-methylcyclopropyl)-2-oxoethyl]phenyl]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 162041150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).