N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide

C27H32N2O3S — CID 30292673

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)NCCC3=CCCCC3)c3ccccc23)c1
InChIInChI=1S/C27H32N2O3S/c1-20-12-13-21(2)23(16-20)19-33(31,32)26-17-29(25-11-7-6-10-24(25)26)18-27(30)28-15-14-22-8-4-3-5-9-22/h6-8,10-13,16-17H,3-5,9,14-15,18-19H2,1-2H3,(H,28,30)
InChIKeyWAFWIPRBCGHBRP-UHFFFAOYSA-N
MW464.63 g/mol
LogP5.24
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide (PubChem CID 30292673) has the molecular formula C27H32N2O3S and a molecular weight of 464.63 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide
PubChem CID30292673
Molecular FormulaC27H32N2O3S
Molecular Weight464.63 g/mol
Exact Mass464.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide
SMILESCc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)NCCC3=CCCCC3)c3ccccc23)c1
InChIInChI=1S/C27H32N2O3S/c1-20-12-13-21(2)23(16-20)19-33(31,32)26-17-29(25-11-7-6-10-24(25)26)18-27(30)28-15-14-22-8-4-3-5-9-22/h6-8,10-13,16-17H,3-5,9,14-15,18-19H2,1-2H3,(H,28,30)
InChIKeyWAFWIPRBCGHBRP-UHFFFAOYSA-N
XLogP5.24
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]-N-phenylacetamide
CID 30292624
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,5-dimethylphenyl)acetamide
CID 92682179
N-(4-chloro-2-fluorophenyl)-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30292735
N-[2-(2-methoxyphenyl)ethyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559531
N-butyl-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559422
N-[(4-fluorophenyl)methyl]-2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 30559089
2-[3-[(2-methylphenyl)methylsulfonyl]indol-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 30559058
N-[(2-chlorophenyl)methyl]-2-[3-[(4-methylphenyl)methylsulfonyl]indol-1-yl]acetamide
CID 20911124
2-[3-[(4-chlorophenyl)methylsulfonyl]indol-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 30292063
2-(3-benzylsulfonylindol-1-yl)-N-propylacetamide
CID 30558630
2-[3-[(4-fluorophenyl)methylsulfonyl]indol-1-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 30560697
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(3,5-dimethylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429472

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide (CID 30292673) is N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide is Cc1ccc(C)c(CS(=O)(=O)c2cn(CC(=O)NCCC3=CCCCC3)c3ccccc23)c1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide?
The InChIKey is WAFWIPRBCGHBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3S/c1-20-12-13-21(2)23(16-20)19-33(31,32)26-17-29(25-11-7-6-10-24(25)26)18-27(30)28-15-14-22-8-4-3-5-9-22/h6-8,10-13,16-17H,3-5,9,14-15,18-19H2,1-2H3,(H,28,30).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide has a molecular weight of 464.63 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[3-[(2,5-dimethylphenyl)methylsulfonyl]indol-1-yl]acetamide is sourced from PubChem (CID 30292673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).