1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol

C19H20IN3O3S — CID 70921819

IUPAC1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol
SMILESO=S(=O)(c1ccccc1)n1c(I)cc2c(CN3CCNCC3)c(O)ccc21
InChIInChI=1S/C19H20IN3O3S/c20-19-12-15-16(13-22-10-8-21-9-11-22)18(24)7-6-17(15)23(19)27(25,26)14-4-2-1-3-5-14/h1-7,12,21,24H,8-11,13H2
InChIKeySVLKSBWUISLBNJ-UHFFFAOYSA-N
MW497.36 g/mol
LogP2.59
Rot. Bonds4

About 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol

1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol (PubChem CID 70921819) has the molecular formula C19H20IN3O3S and a molecular weight of 497.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol
PubChem CID70921819
Molecular FormulaC19H20IN3O3S
Molecular Weight497.36 g/mol
Exact Mass497.03
IUPAC Name1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol
SMILESO=S(=O)(c1ccccc1)n1c(I)cc2c(CN3CCNCC3)c(O)ccc21
InChIInChI=1S/C19H20IN3O3S/c20-19-12-15-16(13-22-10-8-21-9-11-22)18(24)7-6-17(15)23(19)27(25,26)14-4-2-1-3-5-14/h1-7,12,21,24H,8-11,13H2
InChIKeySVLKSBWUISLBNJ-UHFFFAOYSA-N
XLogP2.59
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol?
The IUPAC name of 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol (CID 70921819) is 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol?
The canonical SMILES for 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol is O=S(=O)(c1ccccc1)n1c(I)cc2c(CN3CCNCC3)c(O)ccc21.
What is the InChIKey of 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol?
The InChIKey is SVLKSBWUISLBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O3S/c20-19-12-15-16(13-22-10-8-21-9-11-22)18(24)7-6-17(15)23(19)27(25,26)14-4-2-1-3-5-14/h1-7,12,21,24H,8-11,13H2.
What are the key properties of 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol?
1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol has a molecular weight of 497.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-iodo-4-(piperazin-1-ylmethyl)indol-5-ol is sourced from PubChem (CID 70921819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).