ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate

C23H25N3O4S2 — CID 172609198

IUPACethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate
SMILESCCOC(=O)C(CCOSO)Sc1ccc2[nH]c(-c3cc(C(C)(C)C#N)ccn3)cc2c1
InChIInChI=1S/C23H25N3O4S2/c1-4-29-22(27)21(8-10-30-32-28)31-17-5-6-18-15(11-17)12-20(26-18)19-13-16(7-9-25-19)23(2,3)14-24/h5-7,9,11-13,21,26,28H,4,8,10H2,1-3H3
InChIKeyFKEMYUMIWBPCGT-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.58
Rot. Bonds10

About ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate

ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate (PubChem CID 172609198) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate
PubChem CID172609198
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Nameethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate
SMILESCCOC(=O)C(CCOSO)Sc1ccc2[nH]c(-c3cc(C(C)(C)C#N)ccn3)cc2c1
InChIInChI=1S/C23H25N3O4S2/c1-4-29-22(27)21(8-10-30-32-28)31-17-5-6-18-15(11-17)12-20(26-18)19-13-16(7-9-25-19)23(2,3)14-24/h5-7,9,11-13,21,26,28H,4,8,10H2,1-3H3
InChIKeyFKEMYUMIWBPCGT-UHFFFAOYSA-N
XLogP5.58
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[5-(2-carboxypropan-2-ylsulfanyl)-1H-indol-2-yl]-4-pyridinyl]-2-methylpropanoic acid
CID 172609454
ethyl 2-(3,4-dichlorophenyl)sulfanylpentanoate
CID 83038097
2-(4-tert-butyl-2-pyridinyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 172609173
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
ethyl 2-methyl-2-[2-(1,3-thiazol-2-yl)-1H-indol-5-yl]propanoate
CID 25100140
ethyl 5-tert-butyl-1H-indole-2-carboxylate
CID 4714960
ethyl 2-(4-tert-butyl-2-pyridinyl)pyridine-4-carboxylate
CID 122378001
ethyl 2-cyano-2-[4-(trifluoromethyl)-2-pyridinyl]propanoate
CID 104572310
ethyl 2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentanoate
CID 79004757
ethyl 5-(4-aminophenyl)sulfanyl-1H-indole-2-carboxylate
CID 10247192

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate?
The IUPAC name of ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate (CID 172609198) is ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate.
What is the SMILES notation for ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate?
The canonical SMILES for ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate is CCOC(=O)C(CCOSO)Sc1ccc2[nH]c(-c3cc(C(C)(C)C#N)ccn3)cc2c1.
What is the InChIKey of ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate?
The InChIKey is FKEMYUMIWBPCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-4-29-22(27)21(8-10-30-32-28)31-17-5-6-18-15(11-17)12-20(26-18)19-13-16(7-9-25-19)23(2,3)14-24/h5-7,9,11-13,21,26,28H,4,8,10H2,1-3H3.
What are the key properties of ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate?
ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate has a molecular weight of 471.60 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(2-cyanopropan-2-yl)-2-pyridinyl]-1H-indol-5-yl]sulfanyl]-4-hydroxysulfanyloxybutanoate is sourced from PubChem (CID 172609198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).