[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite

C32H30IN7OS — CID 134513872

IUPAC[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite
SMILESN#Cc1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c3ccn(SI)c3c2)CC1
InChIInChI=1S/C32H30IN7OS/c33-42-40-10-9-27-28(32(41)39-17-15-38(16-18-39)30-8-4-2-6-26(30)22-35)19-24(20-31(27)40)23-36-11-13-37(14-12-36)29-7-3-1-5-25(29)21-34/h1-10,19-20H,11-18,23H2
InChIKeyIZWICQUBFVFEGE-UHFFFAOYSA-N
MW687.61 g/mol
LogP5.52
Rot. Bonds6

About [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite

[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite (PubChem CID 134513872) has the molecular formula C32H30IN7OS and a molecular weight of 687.61 g/mol. Its IUPAC name is [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite
PubChem CID134513872
Molecular FormulaC32H30IN7OS
Molecular Weight687.61 g/mol
Exact Mass687.13
IUPAC Name[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite
SMILESN#Cc1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c3ccn(SI)c3c2)CC1
InChIInChI=1S/C32H30IN7OS/c33-42-40-10-9-27-28(32(41)39-17-15-38(16-18-39)30-8-4-2-6-26(30)22-35)19-24(20-31(27)40)23-36-11-13-37(14-12-36)29-7-3-1-5-25(29)21-34/h1-10,19-20H,11-18,23H2
InChIKeyIZWICQUBFVFEGE-UHFFFAOYSA-N
XLogP5.52
TPSA82.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-6-yl]methyl]piperazin-1-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 134499508
2-[4-[[7-[4-(2-cyanophenyl)piperazine-1-carbonyl]-1-methylindol-5-yl]methyl]piperazin-1-yl]benzonitrile
CID 134500174
2-[4-[[4-methyl-3-[4-(6-methyl-2-pyridinyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134513682
5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2-methylbenzoyl chloride
CID 134500306
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[4-[[3,5-dichloro-6-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2-pyridinyl]methyl]piperazin-1-yl]benzonitrile
CID 134499870
2,4-dichloro-5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]benzoic acid
CID 134499021
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
3-[4-[6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-3,5-difluoropyridine-2-carbonyl]piperazin-1-yl]pyridazine-4-carbonitrile
CID 134499496
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[4-[[2,4-dimethyl-5-[4-(1-methylindol-7-yl)piperazine-1-carbonyl]phenyl]methyl]piperazin-1-yl]benzonitrile
CID 134500409

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite?
The IUPAC name of [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite (CID 134513872) is [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite.
What is the SMILES notation for [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite?
The canonical SMILES for [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite is N#Cc1ccccc1N1CCN(Cc2cc(C(=O)N3CCN(c4ccccc4C#N)CC3)c3ccn(SI)c3c2)CC1.
What is the InChIKey of [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite?
The InChIKey is IZWICQUBFVFEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30IN7OS/c33-42-40-10-9-27-28(32(41)39-17-15-38(16-18-39)30-8-4-2-6-26(30)22-35)19-24(20-31(27)40)23-36-11-13-37(14-12-36)29-7-3-1-5-25(29)21-34/h1-10,19-20H,11-18,23H2.
What are the key properties of [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite?
[4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite has a molecular weight of 687.61 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-cyanophenyl)piperazine-1-carbonyl]-6-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]indol-1-yl] thiohypoiodite is sourced from PubChem (CID 134513872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).