N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C24H17ClN4O — CID 135145517

IUPACN-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(Cl)c4ncccc4c3)c2c1
InChIInChI=1S/C24H17ClN4O/c25-21-11-17(9-16-7-4-8-26-22(16)21)20-14-28-23-19(20)10-18(13-27-23)24(30)29-12-15-5-2-1-3-6-15/h1-11,13-14H,12H2,(H,27,28)(H,29,30)
InChIKeyRYTRXGFGSSHDBX-UHFFFAOYSA-N
MW412.88 g/mol
LogP5.36
Rot. Bonds4

About N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 135145517) has the molecular formula C24H17ClN4O and a molecular weight of 412.88 g/mol. Its IUPAC name is N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID135145517
Molecular FormulaC24H17ClN4O
Molecular Weight412.88 g/mol
Exact Mass412.11
IUPAC NameN-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESO=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(Cl)c4ncccc4c3)c2c1
InChIInChI=1S/C24H17ClN4O/c25-21-11-17(9-16-7-4-8-26-22(16)21)20-14-28-23-19(20)10-18(13-27-23)24(30)29-12-15-5-2-1-3-6-15/h1-11,13-14H,12H2,(H,27,28)(H,29,30)
InChIKeyRYTRXGFGSSHDBX-UHFFFAOYSA-N
XLogP5.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.88
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 135145517) is N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is O=C(NCc1ccccc1)c1cnc2[nH]cc(-c3cc(Cl)c4ncccc4c3)c2c1.
What is the InChIKey of N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is RYTRXGFGSSHDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN4O/c25-21-11-17(9-16-7-4-8-26-22(16)21)20-14-28-23-19(20)10-18(13-27-23)24(30)29-12-15-5-2-1-3-6-15/h1-11,13-14H,12H2,(H,27,28)(H,29,30).
What are the key properties of N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 412.88 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(8-chloroquinolin-6-yl)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 135145517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).