[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'}

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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).