4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid

C27H22BrCl2N3O3S — CID 142454107

IUPAC4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C27H22BrCl2N3O3S/c28-21-11-19(37-18-5-6-22(29)23(30)12-18)13-24-20(21)14-25(27(35)36)33(24)15-16-1-3-17(4-2-16)26(34)32-9-7-31-8-10-32/h1-6,11-14,31H,7-10,15H2,(H,35,36)
InChIKeyNUKVLKPPTCRDAW-UHFFFAOYSA-N
MW619.37 g/mol
LogP6.65
Rot. Bonds6

About 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 142454107) has the molecular formula C27H22BrCl2N3O3S and a molecular weight of 619.37 g/mol. Its IUPAC name is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID142454107
Molecular FormulaC27H22BrCl2N3O3S
Molecular Weight619.37 g/mol
Exact Mass616.99
IUPAC Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N2CCNCC2)cc1
InChIInChI=1S/C27H22BrCl2N3O3S/c28-21-11-19(37-18-5-6-22(29)23(30)12-18)13-24-20(21)14-25(27(35)36)33(24)15-16-1-3-17(4-2-16)26(34)32-9-7-31-8-10-32/h1-6,11-14,31H,7-10,15H2,(H,35,36)
InChIKeyNUKVLKPPTCRDAW-UHFFFAOYSA-N
XLogP6.65
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.37
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid (CID 142454107) is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid is O=C(O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N2CCNCC2)cc1.
What is the InChIKey of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is NUKVLKPPTCRDAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrCl2N3O3S/c28-21-11-19(37-18-5-6-22(29)23(30)12-18)13-24-20(21)14-25(27(35)36)33(24)15-16-1-3-17(4-2-16)26(34)32-9-7-31-8-10-32/h1-6,11-14,31H,7-10,15H2,(H,35,36).
What are the key properties of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 619.37 g/mol, XLogP of 6.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(piperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 142454107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).