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

C31H31N5O2S — CID 177378025

IUPAC3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C31H31N5O2S/c32-22-24-12-13-29-28(21-24)25(23-33-29)7-4-5-15-34-17-19-35(20-18-34)30-10-6-11-31-27(30)14-16-36(31)39(37,38)26-8-2-1-3-9-26/h1-3,6,8-14,16,21,23,33H,4-5,7,15,17-20H2
InChIKeyXCXRKRLEOORLDO-UHFFFAOYSA-N
MW537.69 g/mol
LogP5.38
Rot. Bonds8

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

3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 177378025) has the molecular formula C31H31N5O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID177378025
Molecular FormulaC31H31N5O2S
Molecular Weight537.69 g/mol
Exact Mass537.22
IUPAC Name3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C31H31N5O2S/c32-22-24-12-13-29-28(21-24)25(23-33-29)7-4-5-15-34-17-19-35(20-18-34)30-10-6-11-31-27(30)14-16-36(31)39(37,38)26-8-2-1-3-9-26/h1-3,6,8-14,16,21,23,33H,4-5,7,15,17-20H2
InChIKeyXCXRKRLEOORLDO-UHFFFAOYSA-N
XLogP5.38
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 177378025) is 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is XCXRKRLEOORLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2S/c32-22-24-12-13-29-28(21-24)25(23-33-29)7-4-5-15-34-17-19-35(20-18-34)30-10-6-11-31-27(30)14-16-36(31)39(37,38)26-8-2-1-3-9-26/h1-3,6,8-14,16,21,23,33H,4-5,7,15,17-20H2.
What are the key properties of 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 537.69 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 177378025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).