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

C28H24BrCl2N3O3S — CID 135358018

IUPAC4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Sc5ccc(Cl)c(Cl)c5)cc43)cc2)CC1
InChIInChI=1S/C28H24BrCl2N3O3S/c1-32-8-10-33(11-9-32)27(35)18-4-2-17(3-5-18)16-34-25-14-20(38-19-6-7-23(30)24(31)13-19)12-22(29)21(25)15-26(34)28(36)37/h2-7,12-15H,8-11,16H2,1H3,(H,36,37)
InChIKeyPVLIWNBCRAOGCK-UHFFFAOYSA-N
MW633.40 g/mol
LogP7.00
Rot. Bonds6

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

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 135358018) has the molecular formula C28H24BrCl2N3O3S and a molecular weight of 633.40 g/mol. Its IUPAC name is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID135358018
Molecular FormulaC28H24BrCl2N3O3S
Molecular Weight633.40 g/mol
Exact Mass631.01
IUPAC Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCN1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Sc5ccc(Cl)c(Cl)c5)cc43)cc2)CC1
InChIInChI=1S/C28H24BrCl2N3O3S/c1-32-8-10-33(11-9-32)27(35)18-4-2-17(3-5-18)16-34-25-14-20(38-19-6-7-23(30)24(31)13-19)12-22(29)21(25)15-26(34)28(36)37/h2-7,12-15H,8-11,16H2,1H3,(H,36,37)
InChIKeyPVLIWNBCRAOGCK-UHFFFAOYSA-N
XLogP7.00
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.40
LogP ≤ 57.00
H-Bond Donors ≤ 51
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-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid (CID 135358018) is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid is CN1CCN(C(=O)c2ccc(Cn3c(C(=O)O)cc4c(Br)cc(Sc5ccc(Cl)c(Cl)c5)cc43)cc2)CC1.
What is the InChIKey of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is PVLIWNBCRAOGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrCl2N3O3S/c1-32-8-10-33(11-9-32)27(35)18-4-2-17(3-5-18)16-34-25-14-20(38-19-6-7-23(30)24(31)13-19)12-22(29)21(25)15-26(34)28(36)37/h2-7,12-15H,8-11,16H2,1H3,(H,36,37).
What are the key properties of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid?
4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 633.40 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 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-(4-methylpiperazine-1-carbonyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 135358018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).