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

C27H22N6S — CID 145252316

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

N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (PubChem CID 145252316) has the molecular formula C27H22N6S and a molecular weight of 462.58 g/mol. Its IUPAC name is N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• PubChem CID: 145252316
• Molecular Formula: C27H22N6S
• Molecular Weight: 462.58 g/mol
• Exact Mass: 462.16
• IUPAC Name: N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine
• SMILES: C=C(CC)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)nccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C27H22N6S/c1-3-16(2)30-20-10-19(13-28-14-20)17-4-5-24-21(11-17)27(33-32-24)25-12-22-23(31-25)6-8-29-26(22)18-7-9-34-15-18/h4-15,30-31H,2-3H2,1H3,(H,32,33)
• InChIKey: UWVHLXNGLXYYBG-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 82.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.58
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine (CID 145252316) is N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine.

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

The canonical SMILES for N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is C=C(CC)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6ccsc6)nccc5[nH]4)c3c2)c1.

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

The InChIKey is UWVHLXNGLXYYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6S/c1-3-16(2)30-20-10-19(13-28-14-20)17-4-5-24-21(11-17)27(33-32-24)25-12-22-23(31-25)6-8-29-26(22)18-7-9-34-15-18/h4-15,30-31H,2-3H2,1H3,(H,32,33).

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

N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine has a molecular weight of 462.58 g/mol, XLogP of 7.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-1-en-2-yl-5-[3-(4-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-indazol-5-yl]pyridin-3-amine is sourced from PubChem (CID 145252316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).