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

C28H22ClN3O3 — CID 161286721

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

N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 161286721) has the molecular formula C28H22ClN3O3 and a molecular weight of 483.96 g/mol. Its IUPAC name is N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• PubChem CID: 161286721
• Molecular Formula: C28H22ClN3O3
• Molecular Weight: 483.96 g/mol
• Exact Mass: 483.13
• IUPAC Name: N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide
• SMILES: CCC(=O)Cc1ccc(-c2cnc3c(c2)CC(c2cc(NC(=O)c4ccco4)ccc2Cl)=N3)cc1
• InChI: InChI=1S/C28H22ClN3O3/c1-2-22(33)12-17-5-7-18(8-6-17)20-13-19-14-25(32-27(19)30-16-20)23-15-21(9-10-24(23)29)31-28(34)26-4-3-11-35-26/h3-11,13,15-16H,2,12,14H2,1H3,(H,31,34)
• InChIKey: VFUWPAQAKOVQGX-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 84.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.96
LogP ≤ 5	6.45
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-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

The IUPAC name of N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 161286721) is N-[4-chloro-3-[5-[4-(2-oxobutyl)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-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide?

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

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

The InChIKey is VFUWPAQAKOVQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3O3/c1-2-22(33)12-17-5-7-18(8-6-17)20-13-19-14-25(32-27(19)30-16-20)23-15-21(9-10-24(23)29)31-28(34)26-4-3-11-35-26/h3-11,13,15-16H,2,12,14H2,1H3,(H,31,34).

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

N-[4-chloro-3-[5-[4-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 483.96 g/mol, XLogP of 6.45, 7 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-(2-oxobutyl)phenyl]-3H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 161286721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).