1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid

C27H23BrCl2N2O5S — CID 135358242

IUPAC1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(CCO)CCO)cc1
InChIInChI=1S/C27H23BrCl2N2O5S/c28-21-11-19(38-18-5-6-22(29)23(30)12-18)13-24-20(21)14-25(27(36)37)32(24)15-16-1-3-17(4-2-16)26(35)31(7-9-33)8-10-34/h1-6,11-14,33-34H,7-10,15H2,(H,36,37)
InChIKeyUITKEZLUKVOWQF-UHFFFAOYSA-N
MW638.37 g/mol
LogP6.04
Rot. Bonds10

About 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid

1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid (PubChem CID 135358242) has the molecular formula C27H23BrCl2N2O5S and a molecular weight of 638.37 g/mol. Its IUPAC name is 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid
PubChem CID135358242
Molecular FormulaC27H23BrCl2N2O5S
Molecular Weight638.37 g/mol
Exact Mass635.99
IUPAC Name1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid
SMILESO=C(O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(CCO)CCO)cc1
InChIInChI=1S/C27H23BrCl2N2O5S/c28-21-11-19(38-18-5-6-22(29)23(30)12-18)13-24-20(21)14-25(27(36)37)32(24)15-16-1-3-17(4-2-16)26(35)31(7-9-33)8-10-34/h1-6,11-14,33-34H,7-10,15H2,(H,36,37)
InChIKeyUITKEZLUKVOWQF-UHFFFAOYSA-N
XLogP6.04
TPSA103.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.37
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
The IUPAC name of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid (CID 135358242) is 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid.
What is the SMILES notation for 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
The canonical SMILES for 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid is O=C(O)c1cc2c(Br)cc(Sc3ccc(Cl)c(Cl)c3)cc2n1Cc1ccc(C(=O)N(CCO)CCO)cc1.
What is the InChIKey of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
The InChIKey is UITKEZLUKVOWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrCl2N2O5S/c28-21-11-19(38-18-5-6-22(29)23(30)12-18)13-24-20(21)14-25(27(36)37)32(24)15-16-1-3-17(4-2-16)26(35)31(7-9-33)8-10-34/h1-6,11-14,33-34H,7-10,15H2,(H,36,37).
What are the key properties of 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid?
1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid has a molecular weight of 638.37 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[bis(2-hydroxyethyl)carbamoyl]phenyl]methyl]-4-bromo-6-(3,4-dichlorophenyl)sulfanylindole-2-carboxylic acid is sourced from PubChem (CID 135358242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).