N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

C21H22N6O3S — CID 4899477

IUPACN-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccccc3OC)c[nH]c2c1
InChIInChI=1S/C21H22N6O3S/c1-29-15-7-8-16-14(12-23-17(16)11-15)9-10-22-20(28)13-31-21-24-25-26-27(21)18-5-3-4-6-19(18)30-2/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,22,28)
InChIKeyOZMUORJKRIGXBD-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.61
Rot. Bonds9

About N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide

N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 4899477) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID4899477
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
SMILESCOc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccccc3OC)c[nH]c2c1
InChIInChI=1S/C21H22N6O3S/c1-29-15-7-8-16-14(12-23-17(16)11-15)9-10-22-20(28)13-31-21-24-25-26-27(21)18-5-3-4-6-19(18)30-2/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,22,28)
InChIKeyOZMUORJKRIGXBD-UHFFFAOYSA-N
XLogP2.61
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 7455398
N-[(4-fluorophenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 16554838
N-[2-(4-chlorophenoxy)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 34529736
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[1-(2,4-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1175500
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 27956964
N-[3-(tert-butylamino)propyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8693582
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252
2-[1-(2,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 1175418
N-[2-(1H-indol-3-yl)ethyl]-2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetamide
CID 17435052
(2S)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-(6-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 40986154
2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(2-methoxyphenyl)methyl]acetamide
CID 2468080
N-(4-fluorophenyl)-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 3587799

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide (CID 4899477) is N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is COc1ccc2c(CCNC(=O)CSc3nnnn3-c3ccccc3OC)c[nH]c2c1.
What is the InChIKey of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is OZMUORJKRIGXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-29-15-7-8-16-14(12-23-17(16)11-15)9-10-22-20(28)13-31-21-24-25-26-27(21)18-5-3-4-6-19(18)30-2/h3-8,11-12,23H,9-10,13H2,1-2H3,(H,22,28).
What are the key properties of N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 438.51 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 4899477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).