5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide

C22H21BrN2O3 — CID 55709892

IUPAC5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C22H21BrN2O3/c1-14-18-12-17(23)7-8-19(18)28-20(14)21(26)24-13-15-5-4-6-16(11-15)22(27)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,26)
InChIKeyIHXDLUFZCIOITR-UHFFFAOYSA-N
MW441.33 g/mol
LogP4.67
Rot. Bonds4

About 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide

5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 55709892) has the molecular formula C22H21BrN2O3 and a molecular weight of 441.33 g/mol. Its IUPAC name is 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID55709892
Molecular FormulaC22H21BrN2O3
Molecular Weight441.33 g/mol
Exact Mass440.07
IUPAC Name5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)oc2ccc(Br)cc12
InChIInChI=1S/C22H21BrN2O3/c1-14-18-12-17(23)7-8-19(18)28-20(14)21(26)24-13-15-5-4-6-16(11-15)22(27)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,26)
InChIKeyIHXDLUFZCIOITR-UHFFFAOYSA-N
XLogP4.67
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 60557641
3-(methoxymethyl)-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 55693275
5-bromo-3-methyl-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 852717
5-ethoxy-3-methyl-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 26976942
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
5-bromo-3-methyl-N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-benzofuran-2-carboxamide
CID 3950385
5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35344004
5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 4807750
5-[(3-bromophenoxy)methyl]-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55777807
5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 43843000
4-propan-2-ylsulfanyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 47057188
(5-bromo-3-methyl-1-benzofuran-2-yl)-(3-bromophenyl)methanone
CID 28880631

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 55709892) is 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2cccc(C(=O)N3CCCC3)c2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is IHXDLUFZCIOITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3/c1-14-18-12-17(23)7-8-19(18)28-20(14)21(26)24-13-15-5-4-6-16(11-15)22(27)25-9-2-3-10-25/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,24,26).
What are the key properties of 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 441.33 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 55709892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).