3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile

C29H27N5O2S — CID 177378023

IUPAC3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C29H27N5O2S/c30-20-22-9-10-27-26(19-22)23(21-31-27)11-13-32-15-17-33(18-16-32)28-7-4-8-29-25(28)12-14-34(29)37(35,36)24-5-2-1-3-6-24/h1-10,12,14,19,21,31H,11,13,15-18H2
InChIKeyLMELJDFVQVIIMH-UHFFFAOYSA-N
MW509.64 g/mol
LogP4.60
Rot. Bonds6

About 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile

3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (PubChem CID 177378023) has the molecular formula C29H27N5O2S and a molecular weight of 509.64 g/mol. Its IUPAC name is 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
PubChem CID177378023
Molecular FormulaC29H27N5O2S
Molecular Weight509.64 g/mol
Exact Mass509.19
IUPAC Name3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1
InChIInChI=1S/C29H27N5O2S/c30-20-22-9-10-27-26(19-22)23(21-31-27)11-13-32-15-17-33(18-16-32)28-7-4-8-29-25(28)12-14-34(29)37(35,36)24-5-2-1-3-6-24/h1-10,12,14,19,21,31H,11,13,15-18H2
InChIKeyLMELJDFVQVIIMH-UHFFFAOYSA-N
XLogP4.60
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile (CID 177378023) is 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCN3CCN(c4cccc5c4ccn5S(=O)(=O)c4ccccc4)CC3)c2c1.
What is the InChIKey of 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
The InChIKey is LMELJDFVQVIIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O2S/c30-20-22-9-10-27-26(19-22)23(21-31-27)11-13-32-15-17-33(18-16-32)28-7-4-8-29-25(28)12-14-34(29)37(35,36)24-5-2-1-3-6-24/h1-10,12,14,19,21,31H,11,13,15-18H2.
What are the key properties of 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile?
3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile has a molecular weight of 509.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[1-(benzenesulfonyl)indol-4-yl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 177378023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).