N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide

C19H18N2O3S — CID 156881383

IUPACN-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2Cc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H18N2O3S/c1-3-19(22)20-16-7-8-18-15(12-16)9-10-21(18)13-14-5-4-6-17(11-14)25(2,23)24/h3-12H,1,13H2,2H3,(H,20,22)
InChIKeyGDYUPAQZZZIIGD-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.22
Rot. Bonds5

About N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide

N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide (PubChem CID 156881383) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide
PubChem CID156881383
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC NameN-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2c(ccn2Cc2cccc(S(C)(=O)=O)c2)c1
InChIInChI=1S/C19H18N2O3S/c1-3-19(22)20-16-7-8-18-15(12-16)9-10-21(18)13-14-5-4-6-17(11-14)25(2,23)24/h3-12H,1,13H2,2H3,(H,20,22)
InChIKeyGDYUPAQZZZIIGD-UHFFFAOYSA-N
XLogP3.22
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide?
The IUPAC name of N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide (CID 156881383) is N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide?
The canonical SMILES for N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide is C=CC(=O)Nc1ccc2c(ccn2Cc2cccc(S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide?
The InChIKey is GDYUPAQZZZIIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-3-19(22)20-16-7-8-18-15(12-16)9-10-21(18)13-14-5-4-6-17(11-14)25(2,23)24/h3-12H,1,13H2,2H3,(H,20,22).
What are the key properties of N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide?
N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide has a molecular weight of 354.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-methylsulfonylphenyl)methyl]indol-5-yl]prop-2-enamide is sourced from PubChem (CID 156881383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).