5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid

C16H19NO2 — CID 140700356

IUPAC5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)cc(C)c1Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-3-9-17-14(11-13-7-5-4-6-8-13)12(2)10-15(17)16(18)19/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)
InChIKeyNNZHRYKTZSWBJY-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.50
Rot. Bonds5

About 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid

5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid (PubChem CID 140700356) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid
PubChem CID140700356
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)cc(C)c1Cc1ccccc1
InChIInChI=1S/C16H19NO2/c1-3-9-17-14(11-13-7-5-4-6-8-13)12(2)10-15(17)16(18)19/h4-8,10H,3,9,11H2,1-2H3,(H,18,19)
InChIKeyNNZHRYKTZSWBJY-UHFFFAOYSA-N
XLogP3.50
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-1-propylindole-2-carboxylic acid
CID 83968460
5-benzyl-1-ethylpyrrole-2-carboxylic acid
CID 100793237
1-benzyl-5,7-dimethylindole-2-carboxylic acid
CID 83968494
5-(3-methylphenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671767
5-benzyl-1-(1-carboxypropyl)triazole-4-carboxylic acid
CID 82202358
4-(aminomethyl)benzamide;1-ethyl-4-methyl-5-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrrole-2-carboxylic acid
CID 174777989
5-benzyl-1-butan-2-ylpyrrole-2-carboxylic acid
CID 133197557
3,7-dimethyl-1-propylindole-2-carboxylic acid
CID 83969429
1-ethyl-6,7-dimethylindole-2-carboxylic acid
CID 105470979
5-benzyl-1-butyl-2,3-dimethylpyrrole
CID 10681586
1-ethyl-4-methylindole-2-carboxylic acid
CID 53408213
3-benzyl-4-methylbenzoic acid
CID 22349488

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid (CID 140700356) is 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid is CCCn1c(C(=O)O)cc(C)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid?
The InChIKey is NNZHRYKTZSWBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-9-17-14(11-13-7-5-4-6-8-13)12(2)10-15(17)16(18)19/h4-8,10H,3,9,11H2,1-2H3,(H,18,19).
What are the key properties of 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid?
5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-methyl-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 140700356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).