methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate

C22H22N4O4S — CID 135914895

IUPACmethyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1
InChIInChI=1S/C22H22N4O4S/c1-28-21(27)16-8-10-30-19(16)13-31-22-25-24-20(26(22)12-14-5-4-9-29-14)17-11-23-18-7-3-2-6-15(17)18/h2-3,6-8,10-11,14,23H,4-5,9,12-13H2,1H3/t14-/m1/s1
InChIKeyBMLGPFRVPIEVAX-CQSZACIVSA-N
MW438.51 g/mol
LogP4.28
Rot. Bonds7

About methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate

methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (PubChem CID 135914895) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
PubChem CID135914895
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Namemethyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate
SMILESCOC(=O)c1ccoc1CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1
InChIInChI=1S/C22H22N4O4S/c1-28-21(27)16-8-10-30-19(16)13-31-22-25-24-20(26(22)12-14-5-4-9-29-14)17-11-23-18-7-3-2-6-15(17)18/h2-3,6-8,10-11,14,23H,4-5,9,12-13H2,1H3/t14-/m1/s1
InChIKeyBMLGPFRVPIEVAX-CQSZACIVSA-N
XLogP4.28
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate with MolForge

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Related Compounds

2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 135907540
N-[4-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
CID 136969451
N-(3,5-dimethylphenyl)-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 135733958
2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylacetamide
CID 135833257
3-[4-[[(2R)-oxolan-2-yl]methyl]-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl]-1H-indole
CID 135925861
1-(1H-indol-3-yl)-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41215141
7-hydroxy-4-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-8-methylchromen-2-one
CID 135938383
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(1H-indol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2122399
(3R)-3-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]oxolan-2-one
CID 135940555
N-[(4-chlorophenyl)methyl]-2-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 137279546
N-(5-chloro-2-cyanophenyl)-2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 136865666
5-[[5-(1H-indol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-methyl-1,2,4-thiadiazole
CID 137272315

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The IUPAC name of methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate (CID 135914895) is methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate.
What is the SMILES notation for methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The canonical SMILES for methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is COC(=O)c1ccoc1CSc1nnc(-c2c[nH]c3ccccc23)n1C[C@H]1CCCO1.
What is the InChIKey of methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
The InChIKey is BMLGPFRVPIEVAX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-28-21(27)16-8-10-30-19(16)13-31-22-25-24-20(26(22)12-14-5-4-9-29-14)17-11-23-18-7-3-2-6-15(17)18/h2-3,6-8,10-11,14,23H,4-5,9,12-13H2,1H3/t14-/m1/s1.
What are the key properties of methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate?
methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate has a molecular weight of 438.51 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(1H-indol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]furan-3-carboxylate is sourced from PubChem (CID 135914895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).