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

C25H29ClN2O2 — CID 20957790

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

1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid (PubChem CID 20957790) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
• PubChem CID: 20957790
• Molecular Formula: C25H29ClN2O2
• Molecular Weight: 424.97 g/mol
• Exact Mass: 424.19
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
• SMILES: Cc1c(CNC(C)CCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1Cl
• InChI: InChI=1S/C25H29ClN2O2/c1-17(13-14-20-9-5-4-6-10-20)27-15-22-18(2)28(19(3)24(22)25(29)30)16-21-11-7-8-12-23(21)26/h4-12,17,27H,13-16H2,1-3H3,(H,29,30)
• InChIKey: MVTLCTAXGCVTEO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 54.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid (CID 20957790) is 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid is Cc1c(CNC(C)CCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1Cl.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid?

The InChIKey is MVTLCTAXGCVTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-17(13-14-20-9-5-4-6-10-20)27-15-22-18(2)28(19(3)24(22)25(29)30)16-21-11-7-8-12-23(21)26/h4-12,17,27H,13-16H2,1-3H3,(H,29,30).

What are the key properties of 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid?

1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid has a molecular weight of 424.97 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).