2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

C23H27N3O3S — CID 20902600

IUPAC2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCc1ccco1
InChIInChI=1S/C23H27N3O3S/c27-22(24-14-18-8-7-13-29-18)17-30-21-15-26(20-10-4-3-9-19(20)21)16-23(28)25-11-5-1-2-6-12-25/h3-4,7-10,13,15H,1-2,5-6,11-12,14,16-17H2,(H,24,27)
InChIKeyXGBHWKYCCHAXKL-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.05
Rot. Bonds7

About 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (PubChem CID 20902600) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
PubChem CID20902600
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCc1ccco1
InChIInChI=1S/C23H27N3O3S/c27-22(24-14-18-8-7-13-29-18)17-30-21-15-26(20-10-4-3-9-19(20)21)16-23(28)25-11-5-1-2-6-12-25/h3-4,7-10,13,15H,1-2,5-6,11-12,14,16-17H2,(H,24,27)
InChIKeyXGBHWKYCCHAXKL-UHFFFAOYSA-N
XLogP4.05
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902440
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanyl-N-phenylacetamide
CID 6624315
N-(4-fluorophenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902462
N-(2-methylphenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902452
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 18563347
N-(2-fluorophenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902403
3-(azepan-1-yl)-N-(furan-2-ylmethyl)-3-oxopropanamide
CID 108945088
N-(3-chlorophenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902406
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902416
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 20902680
2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone
CID 40649565
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone
CID 27603663

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide (CID 20902600) is 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is O=C(CSc1cn(CC(=O)N2CCCCCC2)c2ccccc12)NCc1ccco1.
What is the InChIKey of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XGBHWKYCCHAXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c27-22(24-14-18-8-7-13-29-18)17-30-21-15-26(20-10-4-3-9-19(20)21)16-23(28)25-11-5-1-2-6-12-25/h3-4,7-10,13,15H,1-2,5-6,11-12,14,16-17H2,(H,24,27).
What are the key properties of 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide?
2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide has a molecular weight of 425.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanyl-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 20902600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).