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

C26H21BrCl2N2O3S — CID 142454263

IUPAC4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1
InChIInChI=1S/C26H21BrCl2N2O3S/c1-14(2)30-25(32)16-5-3-15(4-6-16)13-31-23-11-18(35-17-7-8-21(28)22(29)10-17)9-20(27)19(23)12-24(31)26(33)34/h3-12,14H,13H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyMRVQKCSUPFMAOK-UHFFFAOYSA-N
MW592.34 g/mol
LogP7.75
Rot. Bonds7

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

4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid (PubChem CID 142454263) has the molecular formula C26H21BrCl2N2O3S and a molecular weight of 592.34 g/mol. Its IUPAC name is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
PubChem CID142454263
Molecular FormulaC26H21BrCl2N2O3S
Molecular Weight592.34 g/mol
Exact Mass589.98
IUPAC Name4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(Cn2c(C(=O)O)cc3c(Br)cc(Sc4ccc(Cl)c(Cl)c4)cc32)cc1
InChIInChI=1S/C26H21BrCl2N2O3S/c1-14(2)30-25(32)16-5-3-15(4-6-16)13-31-23-11-18(35-17-7-8-21(28)22(29)10-17)9-20(27)19(23)12-24(31)26(33)34/h3-12,14H,13H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyMRVQKCSUPFMAOK-UHFFFAOYSA-N
XLogP7.75
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.34
LogP ≤ 57.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
The IUPAC name of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid (CID 142454263) is 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
The canonical SMILES for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid is CC(C)NC(=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-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
The InChIKey is MRVQKCSUPFMAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N2O3S/c1-14(2)30-25(32)16-5-3-15(4-6-16)13-31-23-11-18(35-17-7-8-21(28)22(29)10-17)9-20(27)19(23)12-24(31)26(33)34/h3-12,14H,13H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid?
4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid has a molecular weight of 592.34 g/mol, XLogP of 7.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(3,4-dichlorophenyl)sulfanyl-1-[[4-(propan-2-ylcarbamoyl)phenyl]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 142454263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).