methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate

C21H19ClN2O3 — CID 56974967

IUPACmethyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)Cc1cccc(Cn2cccc2)c1
InChIInChI=1S/C21H19ClN2O3/c1-27-21(26)18-8-7-17(22)13-19(18)23-20(25)12-15-5-4-6-16(11-15)14-24-9-2-3-10-24/h2-11,13H,12,14H2,1H3,(H,23,25)
InChIKeyLFKDUXCXAXOBSO-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.16
Rot. Bonds6

About methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate

methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate (PubChem CID 56974967) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate
PubChem CID56974967
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Namemethyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)Cc1cccc(Cn2cccc2)c1
InChIInChI=1S/C21H19ClN2O3/c1-27-21(26)18-8-7-17(22)13-19(18)23-20(25)12-15-5-4-6-16(11-15)14-24-9-2-3-10-24/h2-11,13H,12,14H2,1H3,(H,23,25)
InChIKeyLFKDUXCXAXOBSO-UHFFFAOYSA-N
XLogP4.16
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate (CID 56974967) is methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)Cc1cccc(Cn2cccc2)c1.
What is the InChIKey of methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate?
The InChIKey is LFKDUXCXAXOBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-27-21(26)18-8-7-17(22)13-19(18)23-20(25)12-15-5-4-6-16(11-15)14-24-9-2-3-10-24/h2-11,13H,12,14H2,1H3,(H,23,25).
What are the key properties of methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate?
methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-[3-(pyrrol-1-ylmethyl)phenyl]acetyl]amino]benzoate is sourced from PubChem (CID 56974967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).