N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide

C25H22N2O4S — CID 2156545

IUPACN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H22N2O4S/c1-29-18-9-6-16(7-10-18)23-24(19-4-2-3-5-20(19)27-23)32-13-12-26-25(28)17-8-11-21-22(14-17)31-15-30-21/h2-11,14,27H,12-13,15H2,1H3,(H,26,28)
InChIKeyFHPFNNGMGUVWSK-UHFFFAOYSA-N
MW446.53 g/mol
LogP5.09
Rot. Bonds7

About N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2156545) has the molecular formula C25H22N2O4S and a molecular weight of 446.53 g/mol. Its IUPAC name is N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2156545
Molecular FormulaC25H22N2O4S
Molecular Weight446.53 g/mol
Exact Mass446.13
IUPAC NameN-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H22N2O4S/c1-29-18-9-6-16(7-10-18)23-24(19-4-2-3-5-20(19)27-23)32-13-12-26-25(28)17-8-11-21-22(14-17)31-15-30-21/h2-11,14,27H,12-13,15H2,1H3,(H,26,28)
InChIKeyFHPFNNGMGUVWSK-UHFFFAOYSA-N
XLogP5.09
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3,4-dimethylbenzamide
CID 3564325
3-methoxy-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 3249034
4-butoxy-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4054289
4-(diethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 2156549
2-(3,4-dimethoxyphenyl)-N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]acetamide
CID 2156544
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]cyclohexanecarboxamide
CID 5093284
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-phenoxypropanamide
CID 5093280
N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2,4-dimethoxybenzamide
CID 5082570
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
4-methyl-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-3-nitrobenzamide
CID 4168782
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 2156545) is N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2[nH]c3ccccc3c2SCCNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is FHPFNNGMGUVWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S/c1-29-18-9-6-16(7-10-18)23-24(19-4-2-3-5-20(19)27-23)32-13-12-26-25(28)17-8-11-21-22(14-17)31-15-30-21/h2-11,14,27H,12-13,15H2,1H3,(H,26,28).
What are the key properties of N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(4-methoxyphenyl)-1H-indol-3-yl]sulfanyl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2156545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).