4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol

C24H25N3OS — CID 46954836

IUPAC4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol
SMILESCc1cccc(C2(O)CCN(Cc3c(-c4cccs4)[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C24H25N3OS/c1-17-5-2-6-18(15-17)24(28)9-12-27(13-10-24)16-20-19-7-3-11-25-23(19)26-22(20)21-8-4-14-29-21/h2-8,11,14-15,28H,9-10,12-13,16H2,1H3,(H,25,26)
InChIKeyMEDYKEOZOYNTGI-UHFFFAOYSA-N
MW403.55 g/mol
LogP5.08
Rot. Bonds4

About 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol

4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol (PubChem CID 46954836) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol
PubChem CID46954836
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol
SMILESCc1cccc(C2(O)CCN(Cc3c(-c4cccs4)[nH]c4ncccc34)CC2)c1
InChIInChI=1S/C24H25N3OS/c1-17-5-2-6-18(15-17)24(28)9-12-27(13-10-24)16-20-19-7-3-11-25-23(19)26-22(20)21-8-4-14-29-21/h2-8,11,14-15,28H,9-10,12-13,16H2,1H3,(H,25,26)
InChIKeyMEDYKEOZOYNTGI-UHFFFAOYSA-N
XLogP5.08
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol?
The IUPAC name of 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol (CID 46954836) is 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol?
The canonical SMILES for 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol is Cc1cccc(C2(O)CCN(Cc3c(-c4cccs4)[nH]c4ncccc34)CC2)c1.
What is the InChIKey of 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol?
The InChIKey is MEDYKEOZOYNTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-17-5-2-6-18(15-17)24(28)9-12-27(13-10-24)16-20-19-7-3-11-25-23(19)26-22(20)21-8-4-14-29-21/h2-8,11,14-15,28H,9-10,12-13,16H2,1H3,(H,25,26).
What are the key properties of 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol?
4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol has a molecular weight of 403.55 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-1-[(2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 46954836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).