N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide

C30H23N5O2S — CID 137087647

About N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide

N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide (PubChem CID 137087647) has the molecular formula C30H23N5O2S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide
• PubChem CID: 137087647
• Molecular Formula: C30H23N5O2S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.16
• IUPAC Name: N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide
• SMILES: CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cc#cc(NC(=O)C(C)C)c6)cc45)cc23)s1
• InChI: InChI=1S/C30H23N5O2S/c1-16(2)30(37)32-20-6-4-5-18(11-20)19-7-8-24-22(12-19)29(35-34-24)25-13-21-23(14-31-15-26(21)33-25)28-10-9-27(38-28)17(3)36/h5,7-16,33H,1-3H3,(H,32,37)(H,34,35)
• InChIKey: DBOAJAWAKKZBHX-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide (CID 137087647) is N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide.

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

The canonical SMILES for N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide is CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cc#cc(NC(=O)C(C)C)c6)cc45)cc23)s1.

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

The InChIKey is DBOAJAWAKKZBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O2S/c1-16(2)30(37)32-20-6-4-5-18(11-20)19-7-8-24-22(12-19)29(35-34-24)25-13-21-23(14-31-15-26(21)33-25)28-10-9-27(38-28)17(3)36/h5,7-16,33H,1-3H3,(H,32,37)(H,34,35).

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

N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide has a molecular weight of 517.61 g/mol, XLogP of 6.90, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-(5-acetylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-indazol-5-yl]cyclohexa-1,3-dien-5-yn-1-yl]-2-methylpropanamide is sourced from PubChem (CID 137087647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).