1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

C29H25N5OS — CID 137087799

About 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone

1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (PubChem CID 137087799) has the molecular formula C29H25N5OS and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• PubChem CID: 137087799
• Molecular Formula: C29H25N5OS
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.18
• IUPAC Name: 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone
• SMILES: CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN(C)C)c6)cc45)cc23)s1
• InChI: InChI=1S/C29H25N5OS/c1-17(35)27-9-10-28(36-27)23-14-30-15-26-21(23)13-25(31-26)29-22-12-20(7-8-24(22)32-33-29)19-6-4-5-18(11-19)16-34(2)3/h4-15,31H,16H2,1-3H3,(H,32,33)
• InChIKey: XSCZGNWKBHKFFY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The IUPAC name of 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone (CID 137087799) is 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone.

What is the SMILES notation for 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The canonical SMILES for 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cccc(CN(C)C)c6)cc45)cc23)s1.

What is the InChIKey of 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

The InChIKey is XSCZGNWKBHKFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5OS/c1-17(35)27-9-10-28(36-27)23-14-30-15-26-21(23)13-25(31-26)29-22-12-20(7-8-24(22)32-33-29)19-6-4-5-18(11-19)16-34(2)3/h4-15,31H,16H2,1-3H3,(H,32,33).

What are the key properties of 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone?

1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone has a molecular weight of 491.62 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-[5-[3-[(dimethylamino)methyl]phenyl]-1H-indazol-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]thiophen-2-yl]ethanone is sourced from PubChem (CID 137087799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).