tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate

C35H38BrCl2N3O3S — CID 142454170

IUPACtert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate
SMILESCN1CCC(CCNC(=O)c2cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc3n2Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C35H38BrCl2N3O3S/c1-35(2,3)44-34(43)24-7-5-23(6-8-24)21-41-31-19-26(45-25-9-10-29(37)30(38)18-25)17-28(36)27(31)20-32(41)33(42)39-14-11-22-12-15-40(4)16-13-22/h5-10,17-20,22H,11-16,21H2,1-4H3,(H,39,42)
InChIKeyBBMANQBLTHDRCZ-UHFFFAOYSA-N
MW731.58 g/mol
LogP9.33
Rot. Bonds9

About tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate

tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate (PubChem CID 142454170) has the molecular formula C35H38BrCl2N3O3S and a molecular weight of 731.58 g/mol. Its IUPAC name is tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate
PubChem CID142454170
Molecular FormulaC35H38BrCl2N3O3S
Molecular Weight731.58 g/mol
Exact Mass729.12
IUPAC Nametert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate
SMILESCN1CCC(CCNC(=O)c2cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc3n2Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C35H38BrCl2N3O3S/c1-35(2,3)44-34(43)24-7-5-23(6-8-24)21-41-31-19-26(45-25-9-10-29(37)30(38)18-25)17-28(36)27(31)20-32(41)33(42)39-14-11-22-12-15-40(4)16-13-22/h5-10,17-20,22H,11-16,21H2,1-4H3,(H,39,42)
InChIKeyBBMANQBLTHDRCZ-UHFFFAOYSA-N
XLogP9.33
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.58
LogP ≤ 59.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate (CID 142454170) is tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate is CN1CCC(CCNC(=O)c2cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc3n2Cc2ccc(C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate?
The InChIKey is BBMANQBLTHDRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38BrCl2N3O3S/c1-35(2,3)44-34(43)24-7-5-23(6-8-24)21-41-31-19-26(45-25-9-10-29(37)30(38)18-25)17-28(36)27(31)20-32(41)33(42)39-14-11-22-12-15-40(4)16-13-22/h5-10,17-20,22H,11-16,21H2,1-4H3,(H,39,42).
What are the key properties of tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate?
tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate has a molecular weight of 731.58 g/mol, XLogP of 9.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-bromo-6-(3,4-dichlorophenyl)sulfanyl-2-[2-(1-methylpiperidin-4-yl)ethylcarbamoyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 142454170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).