5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid

C31H31ClN2O4 — CID 141428758

IUPAC5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(N2C3CCC2CC(OCc2c(-c4ccccc4Cl)c[nH]c2C2CC2)C3)ccc2oc(C(=O)O)cc12
InChIInChI=1S/C31H31ClN2O4/c1-17-23-14-29(31(35)36)38-28(23)11-10-27(17)34-19-8-9-20(34)13-21(12-19)37-16-25-24(15-33-30(25)18-6-7-18)22-4-2-3-5-26(22)32/h2-5,10-11,14-15,18-21,33H,6-9,12-13,16H2,1H3,(H,35,36)
InChIKeyYACBMIFEYRMQHQ-UHFFFAOYSA-N
MW531.05 g/mol
LogP7.68
Rot. Bonds7

About 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid

5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 141428758) has the molecular formula C31H31ClN2O4 and a molecular weight of 531.05 g/mol. Its IUPAC name is 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid
PubChem CID141428758
Molecular FormulaC31H31ClN2O4
Molecular Weight531.05 g/mol
Exact Mass530.20
IUPAC Name5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(N2C3CCC2CC(OCc2c(-c4ccccc4Cl)c[nH]c2C2CC2)C3)ccc2oc(C(=O)O)cc12
InChIInChI=1S/C31H31ClN2O4/c1-17-23-14-29(31(35)36)38-28(23)11-10-27(17)34-19-8-9-20(34)13-21(12-19)37-16-25-24(15-33-30(25)18-6-7-18)22-4-2-3-5-26(22)32/h2-5,10-11,14-15,18-21,33H,6-9,12-13,16H2,1H3,(H,35,36)
InChIKeyYACBMIFEYRMQHQ-UHFFFAOYSA-N
XLogP7.68
TPSA78.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.05
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid (CID 141428758) is 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid is Cc1c(N2C3CCC2CC(OCc2c(-c4ccccc4Cl)c[nH]c2C2CC2)C3)ccc2oc(C(=O)O)cc12.
What is the InChIKey of 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is YACBMIFEYRMQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN2O4/c1-17-23-14-29(31(35)36)38-28(23)11-10-27(17)34-19-8-9-20(34)13-21(12-19)37-16-25-24(15-33-30(25)18-6-7-18)22-4-2-3-5-26(22)32/h2-5,10-11,14-15,18-21,33H,6-9,12-13,16H2,1H3,(H,35,36).
What are the key properties of 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid?
5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 531.05 g/mol, XLogP of 7.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[4-(2-chlorophenyl)-2-cyclopropyl-1H-pyrrol-3-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 141428758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).