6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid

C27H28N2O2S — CID 53208880

IUPAC6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCSc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C)ccc23)cc1
InChIInChI=1S/C27H28N2O2S/c1-18-4-7-21(8-5-18)17-29-25-14-19(2)6-13-23(25)24(26(29)27(30)31)16-28-15-20-9-11-22(32-3)12-10-20/h4-14,28H,15-17H2,1-3H3,(H,30,31)
InChIKeyBEWDYQBFBANFQQ-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.02
Rot. Bonds8

About 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid

6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid (PubChem CID 53208880) has the molecular formula C27H28N2O2S and a molecular weight of 444.60 g/mol. Its IUPAC name is 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
PubChem CID53208880
Molecular FormulaC27H28N2O2S
Molecular Weight444.60 g/mol
Exact Mass444.19
IUPAC Name6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid
SMILESCSc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C)ccc23)cc1
InChIInChI=1S/C27H28N2O2S/c1-18-4-7-21(8-5-18)17-29-25-14-19(2)6-13-23(25)24(26(29)27(30)31)16-28-15-20-9-11-22(32-3)12-10-20/h4-14,28H,15-17H2,1-3H3,(H,30,31)
InChIKeyBEWDYQBFBANFQQ-UHFFFAOYSA-N
XLogP6.02
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The IUPAC name of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid (CID 53208880) is 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The canonical SMILES for 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid is CSc1ccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C)ccc23)cc1.
What is the InChIKey of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid?
The InChIKey is BEWDYQBFBANFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2S/c1-18-4-7-21(8-5-18)17-29-25-14-19(2)6-13-23(25)24(26(29)27(30)31)16-28-15-20-9-11-22(32-3)12-10-20/h4-14,28H,15-17H2,1-3H3,(H,30,31).
What are the key properties of 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid?
6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid has a molecular weight of 444.60 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[(4-methylphenyl)methyl]-3-[[(4-methylsulfanylphenyl)methylamino]methyl]indole-2-carboxylic acid is sourced from PubChem (CID 53208880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).