4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine

C23H26N2OS — CID 135278815

IUPAC4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(-c2cc(SC3CC3)ccc2OC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C23H26N2OS/c1-15-13-20(19-11-12-24-23(19)25-15)21-14-18(27-17-7-8-17)9-10-22(21)26-16-5-3-2-4-6-16/h9-14,16-17H,2-8H2,1H3,(H,24,25)
InChIKeyLDGGUZROCJEXBC-UHFFFAOYSA-N
MW378.54 g/mol
LogP6.50
Rot. Bonds5

About 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine

4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 135278815) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID135278815
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(-c2cc(SC3CC3)ccc2OC2CCCCC2)c2cc[nH]c2n1
InChIInChI=1S/C23H26N2OS/c1-15-13-20(19-11-12-24-23(19)25-15)21-14-18(27-17-7-8-17)9-10-22(21)26-16-5-3-2-4-6-16/h9-14,16-17H,2-8H2,1H3,(H,24,25)
InChIKeyLDGGUZROCJEXBC-UHFFFAOYSA-N
XLogP6.50
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine (CID 135278815) is 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine is Cc1cc(-c2cc(SC3CC3)ccc2OC2CCCCC2)c2cc[nH]c2n1.
What is the InChIKey of 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LDGGUZROCJEXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-15-13-20(19-11-12-24-23(19)25-15)21-14-18(27-17-7-8-17)9-10-22(21)26-16-5-3-2-4-6-16/h9-14,16-17H,2-8H2,1H3,(H,24,25).
What are the key properties of 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine?
4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 378.54 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexyloxy-5-cyclopropylsulfanylphenyl)-6-methyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 135278815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).