3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

C24H24N6O3S — CID 55988231

About 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile

3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (PubChem CID 55988231) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
• PubChem CID: 55988231
• Molecular Formula: C24H24N6O3S
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.16
• IUPAC Name: 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
• SMILES: N#CCCn1cc(C(=O)CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c2ccccc21
• InChI: InChI=1S/C24H24N6O3S/c25-8-4-10-29-16-20(18-5-1-2-7-21(18)29)22(31)17-28-11-13-30(14-12-28)34(32,33)23-15-27-24-19(23)6-3-9-26-24/h1-3,5-7,9,15-16H,4,10-14,17H2,(H,26,27)
• InChIKey: PHBCYEVAKWGWLW-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 115.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?

The IUPAC name of 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile (CID 55988231) is 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?

The canonical SMILES for 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is N#CCCn1cc(C(=O)CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c2ccccc21.

What is the InChIKey of 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?

The InChIKey is PHBCYEVAKWGWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O3S/c25-8-4-10-29-16-20(18-5-1-2-7-21(18)29)22(31)17-28-11-13-30(14-12-28)34(32,33)23-15-27-24-19(23)6-3-9-26-24/h1-3,5-7,9,15-16H,4,10-14,17H2,(H,26,27).

What are the key properties of 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile?

3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile has a molecular weight of 476.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 55988231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).