6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine

C25H33N5 — CID 139415838

IUPAC6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccccc1N1CCN(c2ccc3ccn(CCN4CCCC4)c3n2)[C@H](C)C1
InChIInChI=1S/C25H33N5/c1-20-7-3-4-8-23(20)29-17-18-30(21(2)19-29)24-10-9-22-11-14-28(25(22)26-24)16-15-27-12-5-6-13-27/h3-4,7-11,14,21H,5-6,12-13,15-19H2,1-2H3/t21-/m1/s1
InChIKeyTYSUHBKKLGUYOM-OAQYLSRUSA-N
MW403.57 g/mol
LogP4.16
Rot. Bonds5

About 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine

6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine (PubChem CID 139415838) has the molecular formula C25H33N5 and a molecular weight of 403.57 g/mol. Its IUPAC name is 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine
PubChem CID139415838
Molecular FormulaC25H33N5
Molecular Weight403.57 g/mol
Exact Mass403.27
IUPAC Name6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine
SMILESCc1ccccc1N1CCN(c2ccc3ccn(CCN4CCCC4)c3n2)[C@H](C)C1
InChIInChI=1S/C25H33N5/c1-20-7-3-4-8-23(20)29-17-18-30(21(2)19-29)24-10-9-22-11-14-28(25(22)26-24)16-15-27-12-5-6-13-27/h3-4,7-11,14,21H,5-6,12-13,15-19H2,1-2H3/t21-/m1/s1
InChIKeyTYSUHBKKLGUYOM-OAQYLSRUSA-N
XLogP4.16
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine (CID 139415838) is 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine is Cc1ccccc1N1CCN(c2ccc3ccn(CCN4CCCC4)c3n2)[C@H](C)C1.
What is the InChIKey of 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine?
The InChIKey is TYSUHBKKLGUYOM-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H33N5/c1-20-7-3-4-8-23(20)29-17-18-30(21(2)19-29)24-10-9-22-11-14-28(25(22)26-24)16-15-27-12-5-6-13-27/h3-4,7-11,14,21H,5-6,12-13,15-19H2,1-2H3/t21-/m1/s1.
What are the key properties of 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine?
6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine has a molecular weight of 403.57 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-methyl-4-(2-methylphenyl)piperazin-1-yl]-1-(2-pyrrolidin-1-ylethyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 139415838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).