(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide

C26H29N3O3S — CID 71546808

IUPAC(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H29N3O3S/c1-2-3-4-5-6-12-17-28-26(30)21(19-27)18-22-20-29(25-16-11-10-15-24(22)25)33(31,32)23-13-8-7-9-14-23/h7-11,13-16,18,20H,2-6,12,17H2,1H3,(H,28,30)/b21-18+
InChIKeyPTIBDXMQERZBCH-DYTRJAOYSA-N
MW463.60 g/mol
LogP5.26
Rot. Bonds11

About (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide

(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide (PubChem CID 71546808) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide
PubChem CID71546808
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide
SMILESCCCCCCCCNC(=O)/C(C#N)=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C26H29N3O3S/c1-2-3-4-5-6-12-17-28-26(30)21(19-27)18-22-20-29(25-16-11-10-15-24(22)25)33(31,32)23-13-8-7-9-14-23/h7-11,13-16,18,20H,2-6,12,17H2,1H3,(H,28,30)/b21-18+
InChIKeyPTIBDXMQERZBCH-DYTRJAOYSA-N
XLogP5.26
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[1-(2-hydroxy-3-pyrrolidin-1-ylpropyl)indol-3-yl]-N-octylprop-2-enamide
CID 71546502
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
(E)-3-(2-bromophenyl)-2-cyano-N-octylprop-2-enamide
CID 2360376
(E)-2-cyano-N-hexyl-3-(2-methoxyphenyl)prop-2-enamide
CID 6534011
(E)-2-cyano-3-(2,6-difluorophenyl)-N-octylprop-2-enamide
CID 2370490
(Z)-2-cyano-N-(3-phenylpropyl)-3-(1-prop-2-ynylindol-3-yl)prop-2-enamide
CID 126251312
2-cyano-N-octyl-3-thiophen-2-ylprop-2-enamide
CID 5109316
(E)-2-cyano-3-[2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]-N-octylprop-2-enamide
CID 71546653
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-octylprop-2-enamide
CID 2364647
(Z)-3-[4-(benzenesulfonyl)piperazin-1-yl]-2-cyano-N-propylprop-2-enamide
CID 108820512
2-[3-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]indol-1-yl]acetic acid
CID 5446034

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide?
The IUPAC name of (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide (CID 71546808) is (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide?
The canonical SMILES for (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide is CCCCCCCCNC(=O)/C(C#N)=C/c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide?
The InChIKey is PTIBDXMQERZBCH-DYTRJAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-2-3-4-5-6-12-17-28-26(30)21(19-27)18-22-20-29(25-16-11-10-15-24(22)25)33(31,32)23-13-8-7-9-14-23/h7-11,13-16,18,20H,2-6,12,17H2,1H3,(H,28,30)/b21-18+.
What are the key properties of (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide?
(E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide has a molecular weight of 463.60 g/mol, XLogP of 5.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(benzenesulfonyl)indol-3-yl]-2-cyano-N-octylprop-2-enamide is sourced from PubChem (CID 71546808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).