1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone

C21H22N2O3 — CID 2228540

IUPAC1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone
SMILESO=C(c1ccco1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C21H22N2O3/c24-20(22-11-5-1-2-6-12-22)15-23-14-17(16-8-3-4-9-18(16)23)21(25)19-10-7-13-26-19/h3-4,7-10,13-14H,1-2,5-6,11-12,15H2
InChIKeyJTYKWEMZBUCGMH-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.87
Rot. Bonds4

About 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone (PubChem CID 2228540) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone
PubChem CID2228540
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone
SMILESO=C(c1ccco1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C21H22N2O3/c24-20(22-11-5-1-2-6-12-22)15-23-14-17(16-8-3-4-9-18(16)23)21(25)19-10-7-13-26-19/h3-4,7-10,13-14H,1-2,5-6,11-12,15H2
InChIKeyJTYKWEMZBUCGMH-UHFFFAOYSA-N
XLogP3.87
TPSA55.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzofuran-3-yl)-4-(1-methyl-1H-indol-3-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
CID 5327664
furan-2-yl(1H-indol-3-yl)methanone
CID 958611
3-(1-Benzofuran-3-yl)-4-(5-fluoro-1-methylindol-3-yl)pyrrole-2,5-dione
CID 16741551
2-(2-Furoyl)-1-phenyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine
CID 4917368
furan-2-yl{1-[2-(4-methoxyphenoxy)ethyl]-1H-indol-3-yl}methanone
CID 4127211
3-(furan-3-yl)-1-methyl-1H-indole
CID 44410800
3-(1-Benzofuran-3-yl)-4-[10-(pyrazine-2-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 71733737
3-(1-Benzofuran-3-yl)-4-[10-(2-pyridin-4-ylacetyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]pyrrole-2,5-dione
CID 71733739
1-[5-ethoxy-1-(furan-2-ylmethyl)-2-methyl-1H-indol-3-yl]ethanone
CID 931244
2-[3-(furan-2-ylcarbonyl)-1H-indol-1-yl]-1-(pyrrolidin-1-yl)ethanone
CID 955159
2-[3-[2-furanyl(oxo)methyl]-1-indolyl]-N-(2-methoxyphenyl)acetamide
CID 2975165
2-[3-(furan-2-ylcarbonyl)-1H-indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 3157244

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone (CID 2228540) is 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone is O=C(c1ccco1)c1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone?
The InChIKey is JTYKWEMZBUCGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-20(22-11-5-1-2-6-12-22)15-23-14-17(16-8-3-4-9-18(16)23)21(25)19-10-7-13-26-19/h3-4,7-10,13-14H,1-2,5-6,11-12,15H2.
What are the key properties of 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-(furan-2-carbonyl)indol-1-yl]ethanone is sourced from PubChem (CID 2228540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).