N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

C31H28N6O2S — CID 137313249

About N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 137313249) has the molecular formula C31H28N6O2S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• PubChem CID: 137313249
• Molecular Formula: C31H28N6O2S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide
• SMILES: CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)s1
• InChI: InChI=1S/C31H28N6O2S/c1-17(38)26-7-8-27(40-26)30-22-13-25(35-23(22)9-10-33-30)29-21-12-18(5-6-24(21)36-37-29)19-11-20(16-32-15-19)34-28(39)14-31(2,3)4/h5-13,15-16,35H,14H2,1-4H3,(H,34,39)(H,36,37)
• InChIKey: GNHQLIFHUKPKBG-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 116.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide (CID 137313249) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide.

What is the SMILES notation for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is CC(=O)c1ccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)CC(C)(C)C)c6)cc45)cc23)s1.

What is the InChIKey of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

The InChIKey is GNHQLIFHUKPKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2S/c1-17(38)26-7-8-27(40-26)30-22-13-25(35-23(22)9-10-33-30)29-21-12-18(5-6-24(21)36-37-29)19-11-20(16-32-15-19)34-28(39)14-31(2,3)4/h5-13,15-16,35H,14H2,1-4H3,(H,34,39)(H,36,37).

What are the key properties of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide?

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 548.67 g/mol, XLogP of 7.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 137313249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).