4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid

C27H22BrCl2NO4S — CID 135358548

IUPAC4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1
InChIInChI=1S/C27H22BrCl2NO4S/c1-27(2,3)35-26(34)16-6-4-15(5-7-16)14-31-23-12-18(36-17-8-9-21(29)22(30)11-17)10-20(28)19(23)13-24(31)25(32)33/h4-13H,14H2,1-3H3,(H,32,33)
InChIKeyQMANMVRCAZGFAZ-UHFFFAOYSA-N
MW607.35 g/mol
LogP8.56
Rot. Bonds6

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

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid (PubChem CID 135358548) has the molecular formula C27H22BrCl2NO4S and a molecular weight of 607.35 g/mol. Its IUPAC name is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid
PubChem CID135358548
Molecular FormulaC27H22BrCl2NO4S
Molecular Weight607.35 g/mol
Exact Mass604.98
IUPAC Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1
InChIInChI=1S/C27H22BrCl2NO4S/c1-27(2,3)35-26(34)16-6-4-15(5-7-16)14-31-23-12-18(36-17-8-9-21(29)22(30)11-17)10-20(28)19(23)13-24(31)25(32)33/h4-13H,14H2,1-3H3,(H,32,33)
InChIKeyQMANMVRCAZGFAZ-UHFFFAOYSA-N
XLogP8.56
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.35
LogP ≤ 58.56
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-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid (CID 135358548) is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid is CC(C)(C)OC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1.
What is the InChIKey of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is QMANMVRCAZGFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrCl2NO4S/c1-27(2,3)35-26(34)16-6-4-15(5-7-16)14-31-23-12-18(36-17-8-9-21(29)22(30)11-17)10-20(28)19(23)13-24(31)25(32)33/h4-13H,14H2,1-3H3,(H,32,33).
What are the key properties of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid?
4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 607.35 g/mol, XLogP of 8.56, 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-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 135358548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).