2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

C34H32N2O3S — CID 46233039

IUPAC2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C34H32N2O3S/c1-4-30(25-10-6-5-7-11-25)35-33(37)26-18-19-31-29(20-26)32(40-3)22(2)36(31)21-23-14-16-24(17-15-23)27-12-8-9-13-28(27)34(38)39/h5-20,30H,4,21H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyCDIKORAYWDUOQC-UHFFFAOYSA-N
MW548.71 g/mol
LogP7.97
Rot. Bonds9

About 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 46233039) has the molecular formula C34H32N2O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
PubChem CID46233039
Molecular FormulaC34H32N2O3S
Molecular Weight548.71 g/mol
Exact Mass548.21
IUPAC Name2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C34H32N2O3S/c1-4-30(25-10-6-5-7-11-25)35-33(37)26-18-19-31-29(20-26)32(40-3)22(2)36(31)21-23-14-16-24(17-15-23)27-12-8-9-13-28(27)34(38)39/h5-20,30H,4,21H2,1-3H3,(H,35,37)(H,38,39)
InChIKeyCDIKORAYWDUOQC-UHFFFAOYSA-N
XLogP7.97
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid (CID 46233039) is 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2c(c1)c(SC)c(C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CDIKORAYWDUOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O3S/c1-4-30(25-10-6-5-7-11-25)35-33(37)26-18-19-31-29(20-26)32(40-3)22(2)36(31)21-23-14-16-24(17-15-23)27-12-8-9-13-28(27)34(38)39/h5-20,30H,4,21H2,1-3H3,(H,35,37)(H,38,39).
What are the key properties of 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 548.71 g/mol, XLogP of 7.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-3-methylsulfanyl-5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 46233039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).