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

C25H29ClN2O2 — CID 20957790

IUPAC1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNC(C)CCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1Cl
InChIInChI=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)
InChIKeyMVTLCTAXGCVTEO-UHFFFAOYSA-N
MW424.97 g/mol
LogP5.62
Rot. Bonds9

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 Name1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
PubChem CID20957790
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name1-[(2-chlorophenyl)methyl]-2,5-dimethyl-4-[(4-phenylbutan-2-ylamino)methyl]pyrrole-3-carboxylic acid
SMILESCc1c(CNC(C)CCc2ccccc2)c(C(=O)O)c(C)n1Cc1ccccc1Cl
InChIInChI=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)
InChIKeyMVTLCTAXGCVTEO-UHFFFAOYSA-N
XLogP5.62
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.97
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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).