5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide

C20H21BrN2O3 — CID 4807750

IUPAC5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)
InChIKeyGAVXDGMLAJKKHD-UHFFFAOYSA-N
MW417.30 g/mol
LogP4.66
Rot. Bonds5

About 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 4807750) has the molecular formula C20H21BrN2O3 and a molecular weight of 417.30 g/mol. Its IUPAC name is 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID4807750
Molecular FormulaC20H21BrN2O3
Molecular Weight417.30 g/mol
Exact Mass416.07
IUPAC Name5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24)
InChIKeyGAVXDGMLAJKKHD-UHFFFAOYSA-N
XLogP4.66
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.30
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-3-methyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35344004
6-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 43843758
5-bromo-3-methyl-N-(2-piperidin-1-yl-2-thiophen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 43843000
5-chloro-N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 29105864
7-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17434166
5-chloro-N-[2-(furan-2-yl)-2-morpholin-4-ylethyl]-3-methyl-1-benzofuran-2-carboxamide;hydrochloride
CID 52985339
4-bromo-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 7944545
6-bromo-3-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052711
3,5-dimethyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052708
3,5-dimethyl-N-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]-1-benzofuran-2-carboxamide
CID 35579101
5-fluoro-3-methyl-N-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 146052704
N-[(2R)-2-(azepan-1-yl)-2-thiophen-2-ylethyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 35579887

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide (CID 4807750) is 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC(c2ccco2)N2CCCC2)oc2ccc(Br)cc12.
What is the InChIKey of 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is GAVXDGMLAJKKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O3/c1-13-15-11-14(21)6-7-17(15)26-19(13)20(24)22-12-16(18-5-4-10-25-18)23-8-2-3-9-23/h4-7,10-11,16H,2-3,8-9,12H2,1H3,(H,22,24).
What are the key properties of 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 417.30 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 4807750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).