[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

C27H26IN5S — CID 137403911

IUPAC[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCC1CN(Cc2ccc(-c3cnc4c(c3)c(-c3ccc5[nH]ccc5c3)cn4SI)cc2)CCN1
InChIInChI=1S/C27H26IN5S/c1-18-15-32(11-10-29-18)16-19-2-4-20(5-3-19)23-13-24-25(17-33(34-28)27(24)31-14-23)21-6-7-26-22(12-21)8-9-30-26/h2-9,12-14,17-18,29-30H,10-11,15-16H2,1H3
InChIKeyLGLUACQYNIJHGI-UHFFFAOYSA-N
MW579.51 g/mol
LogP6.49
Rot. Bonds5

About [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite

[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (PubChem CID 137403911) has the molecular formula C27H26IN5S and a molecular weight of 579.51 g/mol. Its IUPAC name is [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.

Molecular Properties

Compound Name[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
PubChem CID137403911
Molecular FormulaC27H26IN5S
Molecular Weight579.51 g/mol
Exact Mass579.10
IUPAC Name[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
SMILESCC1CN(Cc2ccc(-c3cnc4c(c3)c(-c3ccc5[nH]ccc5c3)cn4SI)cc2)CCN1
InChIInChI=1S/C27H26IN5S/c1-18-15-32(11-10-29-18)16-19-2-4-20(5-3-19)23-13-24-25(17-33(34-28)27(24)31-14-23)21-6-7-26-22(12-21)8-9-30-26/h2-9,12-14,17-18,29-30H,10-11,15-16H2,1H3
InChIKeyLGLUACQYNIJHGI-UHFFFAOYSA-N
XLogP6.49
TPSA48.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridine
CID 149443901
3-(2-deuterio-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765088
ethyl 4-[[4-[5-(1H-indol-5-yl)-7H-cyclopenta[b]pyridin-3-yl]phenyl]methyl]piperazine-1-carboxylate
CID 160645057
1-[4-[3-(1H-indol-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N,N-dimethylmethanamine
CID 46234665
4-[[4-[5-(1H-indol-5-yl)-7-methyl-7,8-dihydroquinolin-3-yl]phenyl]methyl]-1-methylpiperazin-2-one
CID 91100403
2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]-5-pyrrolidin-1-ylpyrimidine
CID 146252670
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
bis(5-(1H-indol-5-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine);5-(3-methylphenyl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridine;3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(6-methyl-3-pyridinyl)-7H-cyclopenta[b]pyridine
CID 159865284
3-(1H-indazol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765268
3-(7-fluoro-1H-indol-5-yl)-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 54765176
(3R)-1-[[4-(difluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 120615750

Frequently Asked Questions

What is the IUPAC name of [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The IUPAC name of [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite (CID 137403911) is [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite.
What is the SMILES notation for [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The canonical SMILES for [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is CC1CN(Cc2ccc(-c3cnc4c(c3)c(-c3ccc5[nH]ccc5c3)cn4SI)cc2)CCN1.
What is the InChIKey of [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
The InChIKey is LGLUACQYNIJHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26IN5S/c1-18-15-32(11-10-29-18)16-19-2-4-20(5-3-19)23-13-24-25(17-33(34-28)27(24)31-14-23)21-6-7-26-22(12-21)8-9-30-26/h2-9,12-14,17-18,29-30H,10-11,15-16H2,1H3.
What are the key properties of [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite?
[3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite has a molecular weight of 579.51 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1H-indol-5-yl)-5-[4-[(3-methylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite is sourced from PubChem (CID 137403911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).