1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone

C27H28N2OS — CID 18563345

IUPAC1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone
SMILESO=C(Cn1cc(SCc2cccc3ccccc23)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C27H28N2OS/c30-27(28-16-7-1-2-8-17-28)19-29-18-26(24-14-5-6-15-25(24)29)31-20-22-12-9-11-21-10-3-4-13-23(21)22/h3-6,9-15,18H,1-2,7-8,16-17,19-20H2
InChIKeyLOFAXGQILWLGJK-UHFFFAOYSA-N
MW428.60 g/mol
LogP6.49
Rot. Bonds5

About 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone

1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone (PubChem CID 18563345) has the molecular formula C27H28N2OS and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone
PubChem CID18563345
Molecular FormulaC27H28N2OS
Molecular Weight428.60 g/mol
Exact Mass428.19
IUPAC Name1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone
SMILESO=C(Cn1cc(SCc2cccc3ccccc23)c2ccccc21)N1CCCCCC1
InChIInChI=1S/C27H28N2OS/c30-27(28-16-7-1-2-8-17-28)19-29-18-26(24-14-5-6-15-25(24)29)31-20-22-12-9-11-21-10-3-4-13-23(21)22/h3-6,9-15,18H,1-2,7-8,16-17,19-20H2
InChIKeyLOFAXGQILWLGJK-UHFFFAOYSA-N
XLogP6.49
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.60
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]sulfanylacetonitrile
CID 18563347
N-methyl-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902440
2-[3-[(4-nitrophenyl)methylsulfanyl]indol-1-yl]-1-pyrrolidin-1-ylethanone
CID 18563338
2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]sulfanyl-N-phenylacetamide
CID 6624315
2-[3-(aminomethyl)indol-1-yl]-1-piperidin-1-ylethanone
CID 66407285
2-[3-[2-(azepan-1-yl)-2-oxoethyl]sulfanylindol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 20902680
N-(2-methylphenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902452
2-[3-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanylindol-1-yl]-1-piperidin-1-ylethanone
CID 40649565
N-(4-fluorophenyl)-2-[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]sulfanylacetamide
CID 20902462
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[3-(2-oxo-2-piperidin-1-ylethyl)sulfanylindol-1-yl]ethanone
CID 27603663
1-[2-(azepan-1-yl)-2-oxoethyl]indole-3-carboxylic acid
CID 43825868
2-(3-methylindol-1-yl)-1-piperidin-1-ylethanone
CID 49371096

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone (CID 18563345) is 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone is O=C(Cn1cc(SCc2cccc3ccccc23)c2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone?
The InChIKey is LOFAXGQILWLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2OS/c30-27(28-16-7-1-2-8-17-28)19-29-18-26(24-14-5-6-15-25(24)29)31-20-22-12-9-11-21-10-3-4-13-23(21)22/h3-6,9-15,18H,1-2,7-8,16-17,19-20H2.
What are the key properties of 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone?
1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone has a molecular weight of 428.60 g/mol, XLogP of 6.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[3-(naphthalen-1-ylmethylsulfanyl)indol-1-yl]ethanone is sourced from PubChem (CID 18563345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).