1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid

C21H23ClN2O3 — CID 20891726

IUPAC1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(Cl)c3)c2C)o1
InChIInChI=1S/C21H23ClN2O3/c1-13-7-8-18(27-13)10-23-11-19-14(2)24(15(3)20(19)21(25)26)12-16-5-4-6-17(22)9-16/h4-9,23H,10-12H2,1-3H3,(H,25,26)
InChIKeyAUIZXXVEUXXSNV-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.70
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid

1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20891726) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20891726
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(Cl)c3)c2C)o1
InChIInChI=1S/C21H23ClN2O3/c1-13-7-8-18(27-13)10-23-11-19-14(2)24(15(3)20(19)21(25)26)12-16-5-4-6-17(22)9-16/h4-9,23H,10-12H2,1-3H3,(H,25,26)
InChIKeyAUIZXXVEUXXSNV-UHFFFAOYSA-N
XLogP4.70
TPSA67.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20891726) is 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid is Cc1ccc(CNCc2c(C(=O)O)c(C)n(Cc3cccc(Cl)c3)c2C)o1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is AUIZXXVEUXXSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-13-7-8-18(27-13)10-23-11-19-14(2)24(15(3)20(19)21(25)26)12-16-5-4-6-17(22)9-16/h4-9,23H,10-12H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid?
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 386.88 g/mol, XLogP of 4.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[[(5-methylfuran-2-yl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20891726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).