3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile

C30H29N5O2S — CID 177378024

IUPAC3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C30H29N5O2S/c31-21-23-11-12-28-27(20-23)24(22-32-28)6-5-14-33-16-18-34(19-17-33)29-9-4-10-30-26(29)13-15-35(30)38(36,37)25-7-2-1-3-8-25/h1-4,7-13,15,20,22,32H,5-6,14,16-19H2
InChIKeyRGXIZGYNKRINNY-UHFFFAOYSA-N
MW523.66 g/mol
LogP4.99
Rot. Bonds7

About 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile

3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (PubChem CID 177378024) has the molecular formula C30H29N5O2S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
PubChem CID177378024
Molecular FormulaC30H29N5O2S
Molecular Weight523.66 g/mol
Exact Mass523.20
IUPAC Name3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C30H29N5O2S/c31-21-23-11-12-28-27(20-23)24(22-32-28)6-5-14-33-16-18-34(19-17-33)29-9-4-10-30-26(29)13-15-35(30)38(36,37)25-7-2-1-3-8-25/h1-4,7-13,15,20,22,32H,5-6,14,16-19H2
InChIKeyRGXIZGYNKRINNY-UHFFFAOYSA-N
XLogP4.99
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile (CID 177378024) is 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
The InChIKey is RGXIZGYNKRINNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S/c31-21-23-11-12-28-27(20-23)24(22-32-28)6-5-14-33-16-18-34(19-17-33)29-9-4-10-30-26(29)13-15-35(30)38(36,37)25-7-2-1-3-8-25/h1-4,7-13,15,20,22,32H,5-6,14,16-19H2.
What are the key properties of 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile?
3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile has a molecular weight of 523.66 g/mol, XLogP of 4.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 177378024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).