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

C42H49Cl2N7S2 — CID 157318360

IUPAC5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
SMILESCC(C)N1CCN(c2ncccn2)CC1.CC(C)n1cc(Sc2ccccc2)c2cc(Cl)ccc21.[C-]#[N+]CCSc1cn(C(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C17H16ClNS.C14H15ClN2S.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;1-10(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;3-5,10H,6-9H2,1-2H3
InChIKeyBDWIMINAYODTSB-UHFFFAOYSA-N
MW786.94 g/mol
LogP11.92
Rot. Bonds9

About 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

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 (PubChem CID 157318360) has the molecular formula C42H49Cl2N7S2 and a molecular weight of 786.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
PubChem CID157318360
Molecular FormulaC42H49Cl2N7S2
Molecular Weight786.94 g/mol
Exact Mass785.29
IUPAC Name5-chloro-3-(2-isocyanoethylsulfanyl)-1-propan-2-ylindole;5-chloro-3-phenylsulfanyl-1-propan-2-ylindole;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine
SMILESCC(C)N1CCN(c2ncccn2)CC1.CC(C)n1cc(Sc2ccccc2)c2cc(Cl)ccc21.[C-]#[N+]CCSc1cn(C(C)C)c2ccc(Cl)cc12
InChIInChI=1S/C17H16ClNS.C14H15ClN2S.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;1-10(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;3-5,10H,6-9H2,1-2H3
InChIKeyBDWIMINAYODTSB-UHFFFAOYSA-N
XLogP11.92
TPSA46.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.94
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine with MolForge

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Launch Full Analysis

Related Compounds

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1-[4-(4-benzylpiperazin-1-yl)-6-(1H-indol-3-ylsulfanyl)pyrimidin-2-yl]-3-(4-chloro-2-methylphenyl)urea
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CID 51356102
7-Chloro-10-(2-pyrimidin-4-ylprop-1-enyl)-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indole
CID 75631217
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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;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;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine (CID 157318360) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(c2ncccn2)CC1.CC(C)n1cc(Sc2ccccc2)c2cc(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;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine?
The InChIKey is BDWIMINAYODTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNS.C14H15ClN2S.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;1-10(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;3-5,10H,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;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;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine has a molecular weight of 786.94 g/mol, XLogP of 11.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 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;2-(4-propan-2-ylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 157318360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).