4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide

C27H28N2O2S — CID 15550783

IUPAC4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide
SMILESO=C(CCCS(=O)c1ccccc1)NCCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28N2O2S/c30-27(16-9-19-32(31)24-12-5-2-6-13-24)28-18-17-23-21-29(20-22-10-3-1-4-11-22)26-15-8-7-14-25(23)26/h1-8,10-15,21H,9,16-20H2,(H,28,30)
InChIKeyMKCQOQGTGYOLAN-UHFFFAOYSA-N
MW444.60 g/mol
LogP4.94
Rot. Bonds10

About 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide

4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide (PubChem CID 15550783) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide
PubChem CID15550783
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide
SMILESO=C(CCCS(=O)c1ccccc1)NCCc1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C27H28N2O2S/c30-27(16-9-19-32(31)24-12-5-2-6-13-24)28-18-17-23-21-29(20-22-10-3-1-4-11-22)26-15-8-7-14-25(23)26/h1-8,10-15,21H,9,16-20H2,(H,28,30)
InChIKeyMKCQOQGTGYOLAN-UHFFFAOYSA-N
XLogP4.94
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl N-[2-(1-benzylindol-3-yl)ethyl]carbamate
CID 135031870
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3-[1-[(2-chlorophenyl)methyl]indol-3-yl]-N-(3-phenylpropyl)propanamide
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3-[1-[(2-fluorophenyl)methyl]indol-3-yl]-N-(2-phenylethyl)propanamide
CID 20899970
4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(2-methoxyethyl)butanamide
CID 22522977
3-(1-benzylindol-3-yl)-N-[2-(5-bromo-2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 1261876
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CID 4616418
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CID 45069412

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide?
The IUPAC name of 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide (CID 15550783) is 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide.
What is the SMILES notation for 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide?
The canonical SMILES for 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide is O=C(CCCS(=O)c1ccccc1)NCCc1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide?
The InChIKey is MKCQOQGTGYOLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c30-27(16-9-19-32(31)24-12-5-2-6-13-24)28-18-17-23-21-29(20-22-10-3-1-4-11-22)26-15-8-7-14-25(23)26/h1-8,10-15,21H,9,16-20H2,(H,28,30).
What are the key properties of 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide?
4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide has a molecular weight of 444.60 g/mol, XLogP of 4.94, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-N-[2-(1-benzylindol-3-yl)ethyl]butanamide is sourced from PubChem (CID 15550783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).