5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine

C53H61Cl3N8S2 — CID 159218313

IUPAC5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
SMILESCC(C)N1CCN(c2ncccn2)CC1.CC(C)n1cc(Sc2ccccc2)c2cc(Cl)ccc21.CC(C)n1ccc2cc(Cl)ccc21.[C-]#[N+]CCSc1cn(C(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C17H16ClNS.C14H15ClN2S.C11H12ClN.C11H18N4/c1-12(2)19-11-17(20-14-6-4-3-5-7-14)15-10-13(18)8-9-16(15)19;1-10(2)17-9-14(18-7-6-16-3)12-8-11(15)4-5-13(12)17;1-8(2)13-6-5-9-7-10(12)3-4-11(9)13;1-10(2)14-6-8-15(9-7-14)11-12-4-3-5-13-11/h3-12H,1-2H3;4-5,8-10H,6-7H2,1-2H3;3-8H,1-2H3;3-5,10H,6-9H2,1-2H3
InChIKeyKRJANDNDFSAFQY-UHFFFAOYSA-N
MW980.62 g/mol
LogP15.80
Rot. Bonds10

About 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine

5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine (PubChem CID 159218313) has the molecular formula C53H61Cl3N8S2 and a molecular weight of 980.62 g/mol. Its IUPAC name is 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
PubChem CID159218313
Molecular FormulaC53H61Cl3N8S2
Molecular Weight980.62 g/mol
Exact Mass978.35
IUPAC Name5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
SMILESCC(C)N1CCN(c2ncccn2)CC1.CC(C)n1cc(Sc2ccccc2)c2cc(Cl)ccc21.CC(C)n1ccc2cc(Cl)ccc21.[C-]#[N+]CCSc1cn(C(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C17H16ClNS.C14H15ClN2S.C11H12ClN.C11H18N4/c1-12(2)19-11-17(20-14-6-4-3-5-7-14)15-10-13(18)8-9-16(15)19;1-10(2)17-9-14(18-7-6-16-3)12-8-11(15)4-5-13(12)17;1-8(2)13-6-5-9-7-10(12)3-4-11(9)13;1-10(2)14-6-8-15(9-7-14)11-12-4-3-5-13-11/h3-12H,1-2H3;4-5,8-10H,6-7H2,1-2H3;3-8H,1-2H3;3-5,10H,6-9H2,1-2H3
InChIKeyKRJANDNDFSAFQY-UHFFFAOYSA-N
XLogP15.80
TPSA51.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.62
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine with MolForge

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Related Compounds

6-Chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
CID 129100052
3,6-Bis(ethylsulfanyl)-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline;6-chloro-3-ethylsulfanyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]quinoline
CID 159544082
2,3-Bis[3-chloro-4-(8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69157302
2,3-Bis[3-chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69158137
2,3-Bis[3-chloro-4-(2-methyl-8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69158156
2,3-Bis[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69177690
2-[3-Chloro-2-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]-3-[3-chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]butanedinitrile
CID 69324349
4-Benzylsulfanyl-1-(4-chloropyrimidin-2-yl)indole;4-benzylsulfonyl-1-(2-methylpyrimidin-4-yl)indole;ethane;methylcyclohexane
CID 143687447
2-[3-Chloro-4-(8-thiophen-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]acetonitrile
CID 157141830
5-Chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
CID 157318360
2-[3-Chloro-4-(2-methyl-8-thiophen-2-ylimidazo[4,5-c]quinolin-1-yl)phenyl]ethanamine
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CID 157804924

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine (CID 159218313) is 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine is CC(C)N1CCN(c2ncccn2)CC1.CC(C)n1cc(Sc2ccccc2)c2cc(Cl)ccc21.CC(C)n1ccc2cc(Cl)ccc21.[C-]#[N+]CCSc1cn(C(C)C)c2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine?
The InChIKey is KRJANDNDFSAFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNS.C14H15ClN2S.C11H12ClN.C11H18N4/c1-12(2)19-11-17(20-14-6-4-3-5-7-14)15-10-13(18)8-9-16(15)19;1-10(2)17-9-14(18-7-6-16-3)12-8-11(15)4-5-13(12)17;1-8(2)13-6-5-9-7-10(12)3-4-11(9)13;1-10(2)14-6-8-15(9-7-14)11-12-4-3-5-13-11/h3-12H,1-2H3;4-5,8-10H,6-7H2,1-2H3;3-8H,1-2H3;3-5,10H,6-9H2,1-2H3.
What are the key properties of 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine?
5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine has a molecular weight of 980.62 g/mol, XLogP of 15.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;5-chloro-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 159218313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).