N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide

C26H25FN2O3S — CID 3267655

IUPACN-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCc3cccc(F)c3)c3ccccc32)cc1OC
InChIInChI=1S/C26H25FN2O3S/c1-31-23-11-10-19(15-24(23)32-2)26(30)28-12-13-29-16-25(21-8-3-4-9-22(21)29)33-17-18-6-5-7-20(27)14-18/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,30)
InChIKeyOIVVKEIDWVDHFL-UHFFFAOYSA-N
MW464.56 g/mol
LogP5.52
Rot. Bonds9

About N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide

N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 3267655) has the molecular formula C26H25FN2O3S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID3267655
Molecular FormulaC26H25FN2O3S
Molecular Weight464.56 g/mol
Exact Mass464.16
IUPAC NameN-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCc3cccc(F)c3)c3ccccc32)cc1OC
InChIInChI=1S/C26H25FN2O3S/c1-31-23-11-10-19(15-24(23)32-2)26(30)28-12-13-29-16-25(21-8-3-4-9-22(21)29)33-17-18-6-5-7-20(27)14-18/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,30)
InChIKeyOIVVKEIDWVDHFL-UHFFFAOYSA-N
XLogP5.52
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(3-{[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl}-1H-indol-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 4405380
N-[2-(1H-indol-3-yl)ethyl]-3,4-dimethoxybenzamide
CID 787253
N-[(1,2-dimethylindol-5-yl)methyl]-3,4-dimethoxybenzamide
CID 3267796
3,4-dimethoxy-N-[2-(2-methyl-1H-indol-1-yl)ethyl]benzamide
CID 5103349
N-[2-(1H-indol-1-yl)ethyl]-2H-1,3-benzodioxole-5-carboxamide
CID 5106913
3,4-dimethoxy-N-[(1Z)-1-(1-methyl-1H-indol-3-yl)-3-(morpholin-4-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1937509
4-methoxy-N-(2-{3-[(2-morpholin-4-yl-2-oxoethyl)thio]-1H-indol-1-yl}ethyl)benzamide
CID 3236279
N-[2-(1H-indol-1-yl)ethyl]-4-methoxybenzamide
CID 3236755
3,4-dimethoxy-N-{2-[3-({2-[(5-methylisoxazol-3-yl)amino]-2-oxoethyl}thio)-1H-indol-1-yl]ethyl}benzamide
CID 3242489
N-{2-[3-({2-[(2-furylmethyl)amino]-2-oxoethyl}thio)-1H-indol-1-yl]ethyl}-4-methoxybenzamide
CID 3243605
4-methoxy-N-(2-(3-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1H-indol-1-yl)ethyl)benzamide
CID 3518668
ethyl 2-[2-[1-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]indol-3-yl]sulfanylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 3653523

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide (CID 3267655) is N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCc3cccc(F)c3)c3ccccc32)cc1OC.
What is the InChIKey of N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is OIVVKEIDWVDHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O3S/c1-31-23-11-10-19(15-24(23)32-2)26(30)28-12-13-29-16-25(21-8-3-4-9-22(21)29)33-17-18-6-5-7-20(27)14-18/h3-11,14-16H,12-13,17H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 464.56 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(3-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 3267655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).