methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate

C28H40ClN3O4S2 — CID 164874614

IUPACmethyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
SMILESCOC(=O)c1c(CCCOS(C)(C)C(C)(C)C)c2ccc(Cl)c(-c3cnn(C)c3)c2n1CCCSC(C)=O
InChIInChI=1S/C28H40ClN3O4S2/c1-19(33)37-16-10-14-32-25-22(12-13-23(29)24(25)20-17-30-31(5)18-20)21(26(32)27(34)35-6)11-9-15-36-38(7,8)28(2,3)4/h12-13,17-18H,9-11,14-16H2,1-8H3
InChIKeyQDIHOMHLQFBHMF-UHFFFAOYSA-N
MW582.23 g/mol
LogP6.88
Rot. Bonds11

About methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate

methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate (PubChem CID 164874614) has the molecular formula C28H40ClN3O4S2 and a molecular weight of 582.23 g/mol. Its IUPAC name is methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
PubChem CID164874614
Molecular FormulaC28H40ClN3O4S2
Molecular Weight582.23 g/mol
Exact Mass581.21
IUPAC Namemethyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate
SMILESCOC(=O)c1c(CCCOS(C)(C)C(C)(C)C)c2ccc(Cl)c(-c3cnn(C)c3)c2n1CCCSC(C)=O
InChIInChI=1S/C28H40ClN3O4S2/c1-19(33)37-16-10-14-32-25-22(12-13-23(29)24(25)20-17-30-31(5)18-20)21(26(32)27(34)35-6)11-9-15-36-38(7,8)28(2,3)4/h12-13,17-18H,9-11,14-16H2,1-8H3
InChIKeyQDIHOMHLQFBHMF-UHFFFAOYSA-N
XLogP6.88
TPSA75.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.23
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?
The IUPAC name of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate (CID 164874614) is methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate.
What is the SMILES notation for methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?
The canonical SMILES for methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate is COC(=O)c1c(CCCOS(C)(C)C(C)(C)C)c2ccc(Cl)c(-c3cnn(C)c3)c2n1CCCSC(C)=O.
What is the InChIKey of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?
The InChIKey is QDIHOMHLQFBHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O4S2/c1-19(33)37-16-10-14-32-25-22(12-13-23(29)24(25)20-17-30-31(5)18-20)21(26(32)27(34)35-6)11-9-15-36-38(7,8)28(2,3)4/h12-13,17-18H,9-11,14-16H2,1-8H3.
What are the key properties of methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate?
methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate has a molecular weight of 582.23 g/mol, XLogP of 6.88, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-acetylsulfanylpropyl)-3-[3-[tert-butyl(dimethyl)-λ4-sulfanyl]oxypropyl]-6-chloro-7-(1-methylpyrazol-4-yl)indole-2-carboxylate is sourced from PubChem (CID 164874614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).