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

C21H29ClN2O2S — CID 20957707

IUPAC1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
SMILESCCCSCCCNCc1c(C(=O)O)c(C)n(Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C21H29ClN2O2S/c1-4-10-27-11-6-9-23-13-19-15(2)24(16(3)20(19)21(25)26)14-17-7-5-8-18(22)12-17/h5,7-8,12,23H,4,6,9-11,13-14H2,1-3H3,(H,25,26)
InChIKeyWPVRAKJGSMECGP-UHFFFAOYSA-N
MW409.00 g/mol
LogP5.13
Rot. Bonds11

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

1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20957707) has the molecular formula C21H29ClN2O2S and a molecular weight of 409.00 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20957707
Molecular FormulaC21H29ClN2O2S
Molecular Weight409.00 g/mol
Exact Mass408.16
IUPAC Name1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid
SMILESCCCSCCCNCc1c(C(=O)O)c(C)n(Cc2cccc(Cl)c2)c1C
InChIInChI=1S/C21H29ClN2O2S/c1-4-10-27-11-6-9-23-13-19-15(2)24(16(3)20(19)21(25)26)14-17-7-5-8-18(22)12-17/h5,7-8,12,23H,4,6,9-11,13-14H2,1-3H3,(H,25,26)
InChIKeyWPVRAKJGSMECGP-UHFFFAOYSA-N
XLogP5.13
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.00
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid (CID 20957707) is 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid is CCCSCCCNCc1c(C(=O)O)c(C)n(Cc2cccc(Cl)c2)c1C.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
The InChIKey is WPVRAKJGSMECGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2O2S/c1-4-10-27-11-6-9-23-13-19-15(2)24(16(3)20(19)21(25)26)14-17-7-5-8-18(22)12-17/h5,7-8,12,23H,4,6,9-11,13-14H2,1-3H3,(H,25,26).
What are the key properties of 1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid?
1-[(3-chlorophenyl)methyl]-2,5-dimethyl-4-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 409.00 g/mol, XLogP of 5.13, 11 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-[(3-propylsulfanylpropylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).