3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

C17H12ClN3S — CID 11151524

IUPAC3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1
InChIInChI=1S/C17H12ClN3S/c18-15-2-1-11(8-20-15)7-13-9-21-17-16(13)14(3-5-19-17)12-4-6-22-10-12/h1-6,8-10H,7H2,(H,19,21)
InChIKeyPKBLYINFSSVLPT-UHFFFAOYSA-N
MW325.82 g/mol
LogP4.93
Rot. Bonds3

About 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine

3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 11151524) has the molecular formula C17H12ClN3S and a molecular weight of 325.82 g/mol. Its IUPAC name is 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID11151524
Molecular FormulaC17H12ClN3S
Molecular Weight325.82 g/mol
Exact Mass325.04
IUPAC Name3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1
InChIInChI=1S/C17H12ClN3S/c18-15-2-1-11(8-20-15)7-13-9-21-17-16(13)14(3-5-19-17)12-4-6-22-10-12/h1-6,8-10H,7H2,(H,19,21)
InChIKeyPKBLYINFSSVLPT-UHFFFAOYSA-N
XLogP4.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 11151524) is 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is Clc1ccc(Cc2c[nH]c3nccc(-c4ccsc4)c23)cn1.
What is the InChIKey of 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PKBLYINFSSVLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3S/c18-15-2-1-11(8-20-15)7-13-9-21-17-16(13)14(3-5-19-17)12-4-6-22-10-12/h1-6,8-10H,7H2,(H,19,21).
What are the key properties of 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine?
3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 325.82 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-3-pyridinyl)methyl]-4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 11151524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).