2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide

C24H28N2O2S2 — CID 53260678

IUPAC2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide
SMILESCCSC(SCC)=C(C(=O)Nc1ccccc1)C(C)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C24H28N2O2S2/c1-5-29-24(30-6-2)22(23(27)26-17-10-8-7-9-11-17)16(3)20-15-25-21-13-12-18(28-4)14-19(20)21/h7-16,25H,5-6H2,1-4H3,(H,26,27)
InChIKeyFFPHVSHKZMCUPJ-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.64
Rot. Bonds9

About 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide

2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide (PubChem CID 53260678) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide.

Molecular Properties

Compound Name2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide
PubChem CID53260678
Molecular FormulaC24H28N2O2S2
Molecular Weight440.63 g/mol
Exact Mass440.16
IUPAC Name2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide
SMILESCCSC(SCC)=C(C(=O)Nc1ccccc1)C(C)c1c[nH]c2ccc(OC)cc12
InChIInChI=1S/C24H28N2O2S2/c1-5-29-24(30-6-2)22(23(27)26-17-10-8-7-9-11-17)16(3)20-15-25-21-13-12-18(28-4)14-19(20)21/h7-16,25H,5-6H2,1-4H3,(H,26,27)
InChIKeyFFPHVSHKZMCUPJ-UHFFFAOYSA-N
XLogP6.64
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-methoxy-3-propan-2-yl-1H-indole;oxalic acid
CID 19389680
2-(anilinomethylidene)-3-(5-methoxy-1H-indol-3-yl)butanenitrile
CID 67937071
4-(5-methoxy-1H-indol-3-yl)pentanoic acid
CID 115420787
N-[1-(5-methoxy-1H-indol-3-yl)propyl]propanamide
CID 175009120
(2R)-2-[[1-(5-methoxy-1H-indol-3-yl)-2-phenylethyl]amino]-2-phenylacetic acid
CID 54203578
ethyl 2-(5-methoxy-1H-indol-3-yl)-3-methylpentanoate
CID 102584304
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
ethyl (3R)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171199762
ethyl (3S)-3-amino-3-(5-methoxy-1H-indol-3-yl)propanoate;hydrochloride
CID 171219289
3-(5-methoxy-1H-indol-3-yl)-3-phenylpropan-1-ol
CID 177308406
2-(5-methoxy-1H-indol-3-yl)-N-(3-methoxyphenyl)-2-(2-oxoazetidin-1-yl)acetamide
CID 4594533
(3S)-3-(5-methoxy-1H-indol-3-yl)hexan-1-ol
CID 46914834

Frequently Asked Questions

What is the IUPAC name of 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide?
The IUPAC name of 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide (CID 53260678) is 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide.
What is the SMILES notation for 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide?
The canonical SMILES for 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide is CCSC(SCC)=C(C(=O)Nc1ccccc1)C(C)c1c[nH]c2ccc(OC)cc12.
What is the InChIKey of 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide?
The InChIKey is FFPHVSHKZMCUPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-5-29-24(30-6-2)22(23(27)26-17-10-8-7-9-11-17)16(3)20-15-25-21-13-12-18(28-4)14-19(20)21/h7-16,25H,5-6H2,1-4H3,(H,26,27).
What are the key properties of 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide?
2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide has a molecular weight of 440.63 g/mol, XLogP of 6.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(ethylsulfanyl)methylidene]-3-(5-methoxy-1H-indol-3-yl)-N-phenylbutanamide is sourced from PubChem (CID 53260678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).