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

C24H24N6O3S — CID 55988231

IUPAC3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c2ccccc21
InChIInChI=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)
InChIKeyPHBCYEVAKWGWLW-UHFFFAOYSA-N
MW476.56 g/mol
LogP2.62
Rot. Bonds7

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 Name3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
PubChem CID55988231
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name3-[3-[2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]acetyl]indol-1-yl]propanenitrile
SMILESN#CCCn1cc(C(=O)CN2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c2ccccc21
InChIInChI=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)
InChIKeyPHBCYEVAKWGWLW-UHFFFAOYSA-N
XLogP2.62
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).