N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide

C29H29FN2OS — CID 145369079

IUPACN-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide
SMILESC=CCn1c(Cc2ccc(C)cc2F)cc2cc(C(=O)NCc3ccc(SCC)cc3)ccc21
InChIInChI=1S/C29H29FN2OS/c1-4-14-32-25(17-22-9-6-20(3)15-27(22)30)18-24-16-23(10-13-28(24)32)29(33)31-19-21-7-11-26(12-8-21)34-5-2/h4,6-13,15-16,18H,1,5,14,17,19H2,2-3H3,(H,31,33)
InChIKeyUZHLZXIPVWQNKR-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.91
Rot. Bonds9

About N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide

N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide (PubChem CID 145369079) has the molecular formula C29H29FN2OS and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide
PubChem CID145369079
Molecular FormulaC29H29FN2OS
Molecular Weight472.63 g/mol
Exact Mass472.20
IUPAC NameN-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide
SMILESC=CCn1c(Cc2ccc(C)cc2F)cc2cc(C(=O)NCc3ccc(SCC)cc3)ccc21
InChIInChI=1S/C29H29FN2OS/c1-4-14-32-25(17-22-9-6-20(3)15-27(22)30)18-24-16-23(10-13-28(24)32)29(33)31-19-21-7-11-26(12-8-21)34-5-2/h4,6-13,15-16,18H,1,5,14,17,19H2,2-3H3,(H,31,33)
InChIKeyUZHLZXIPVWQNKR-UHFFFAOYSA-N
XLogP6.91
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369048
1-ethyl-N-[(4-ethylsulfanylphenyl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]indole-5-carboxamide
CID 130432947
2-[(2-ethylphenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369108
N-[(4-ethylsulfanylphenyl)methyl]-1-propan-2-yl-2-[[3-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 145369019
N-[(4-ethylsulfonylphenyl)methyl]-1-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432892
N-[(4-ethylsulfanylphenyl)methyl]-2-[(4-methylpiperidin-1-yl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 145369042
2-[(2-chloro-4-methylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432750
1-ethyl-4-fluorobenzene;N-[(4-ethylsulfanylphenyl)methyl]bicyclo[4.1.0]hepta-1(6),2,4-triene-3-carboxamide;N-methylpropan-2-amine
CID 145369083
1-ethyl-N-[(4-ethylsulfinylphenyl)methyl]-2-[[2-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 130432946
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]indole-5-carboxamide
CID 126522294
1,4-dimethyl-N-[(4-methylphenyl)methyl]-2,3-dioxoquinoxaline-6-carboxamide
CID 6625310
1-cyclopropyl-N-[(4-ethylsulfonylphenyl)methyl]-2-[(4-methylphenyl)methyl]indole-5-carboxamide
CID 130432710

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide (CID 145369079) is N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide is C=CCn1c(Cc2ccc(C)cc2F)cc2cc(C(=O)NCc3ccc(SCC)cc3)ccc21.
What is the InChIKey of N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide?
The InChIKey is UZHLZXIPVWQNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2OS/c1-4-14-32-25(17-22-9-6-20(3)15-27(22)30)18-24-16-23(10-13-28(24)32)29(33)31-19-21-7-11-26(12-8-21)34-5-2/h4,6-13,15-16,18H,1,5,14,17,19H2,2-3H3,(H,31,33).
What are the key properties of N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide?
N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfanylphenyl)methyl]-2-[(2-fluoro-4-methylphenyl)methyl]-1-prop-2-enylindole-5-carboxamide is sourced from PubChem (CID 145369079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).