N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine

C29H26N6S — CID 137087102

About N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine

N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 137087102) has the molecular formula C29H26N6S and a molecular weight of 490.64 g/mol. Its IUPAC name is N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 137087102
• Molecular Formula: C29H26N6S
• Molecular Weight: 490.64 g/mol
• Exact Mass: 490.19
• IUPAC Name: N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(CC(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C29H26N6S/c1-17(2)10-18(3)32-22-11-21(14-30-15-22)19-4-5-26-25(12-19)28(35-34-26)27-13-24-23(20-7-9-36-16-20)6-8-31-29(24)33-27/h4-9,11-17,32H,3,10H2,1-2H3,(H,31,33)(H,34,35)
• InChIKey: GGLHUPWXRNICSU-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

The IUPAC name of N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (CID 137087102) is N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

What is the SMILES notation for N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

The canonical SMILES for N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is C=C(CC(C)C)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

The InChIKey is GGLHUPWXRNICSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6S/c1-17(2)10-18(3)32-22-11-21(14-30-15-22)19-4-5-26-25(12-19)28(35-34-26)27-13-24-23(20-7-9-36-16-20)6-8-31-29(24)33-27/h4-9,11-17,32H,3,10H2,1-2H3,(H,31,33)(H,34,35).

What are the key properties of N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine?

N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 490.64 g/mol, XLogP of 7.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylpent-1-en-2-yl)-5-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 137087102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).