N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

C21H21FN6O2S — CID 4896882

IUPACN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2nnnc2SC(C)C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C21H21FN6O2S/c1-13(31-21-25-26-27-28(21)16-4-6-17(30-2)7-5-16)20(29)23-10-9-14-12-24-19-8-3-15(22)11-18(14)19/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,29)
InChIKeyQURYQPFJMULRMZ-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.13
Rot. Bonds8

About N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide

N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (PubChem CID 4896882) has the molecular formula C21H21FN6O2S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
PubChem CID4896882
Molecular FormulaC21H21FN6O2S
Molecular Weight440.50 g/mol
Exact Mass440.14
IUPAC NameN-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(-n2nnnc2SC(C)C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1
InChIInChI=1S/C21H21FN6O2S/c1-13(31-21-25-26-27-28(21)16-4-6-17(30-2)7-5-16)20(29)23-10-9-14-12-24-19-8-3-15(22)11-18(14)19/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,29)
InChIKeyQURYQPFJMULRMZ-UHFFFAOYSA-N
XLogP3.13
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanyl-N-[2-(5-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 4894587
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 40986154
1-(4-fluorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 51140165
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8684400
(2S)-N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8693395
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
(2S)-1-(4-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropan-1-one
CID 7863785
methyl N-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamate
CID 110731487
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 16569702
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654
(2S)-N-propyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 9382473
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide (CID 4896882) is N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is COc1ccc(-n2nnnc2SC(C)C(=O)NCCc2c[nH]c3ccc(F)cc23)cc1.
What is the InChIKey of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is QURYQPFJMULRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O2S/c1-13(31-21-25-26-27-28(21)16-4-6-17(30-2)7-5-16)20(29)23-10-9-14-12-24-19-8-3-15(22)11-18(14)19/h3-8,11-13,24H,9-10H2,1-2H3,(H,23,29).
What are the key properties of N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide?
N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 440.50 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 4896882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).