N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

C30H26ClN3O3 — CID 159662439

About N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide

N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 159662439) has the molecular formula C30H26ClN3O3 and a molecular weight of 512.01 g/mol. Its IUPAC name is N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• PubChem CID: 159662439
• Molecular Formula: C30H26ClN3O3
• Molecular Weight: 512.01 g/mol
• Exact Mass: 511.17
• IUPAC Name: N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• SMILES: CC(C)CC(=O)Cc1ccc(-c2cnc3c(c2)CC(c2cc(NC(=O)c4ccco4)ccc2Cl)=N3)cc1
• InChI: InChI=1S/C30H26ClN3O3/c1-18(2)12-24(35)13-19-5-7-20(8-6-19)22-14-21-15-27(34-29(21)32-17-22)25-16-23(9-10-26(25)31)33-30(36)28-4-3-11-37-28/h3-11,14,16-18H,12-13,15H2,1-2H3,(H,33,36)
• InChIKey: MSZHRSYOXQBBTM-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 84.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.01
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 159662439) is N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

What is the SMILES notation for N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The canonical SMILES for N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is CC(C)CC(=O)Cc1ccc(-c2cnc3c(c2)CC(c2cc(NC(=O)c4ccco4)ccc2Cl)=N3)cc1.

What is the InChIKey of N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The InChIKey is MSZHRSYOXQBBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3/c1-18(2)12-24(35)13-19-5-7-20(8-6-19)22-14-21-15-27(34-29(21)32-17-22)25-16-23(9-10-26(25)31)33-30(36)28-4-3-11-37-28/h3-11,14,16-18H,12-13,15H2,1-2H3,(H,33,36).

What are the key properties of N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 512.01 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[5-[4-(4-methyl-2-oxopentyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 159662439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).