2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide

C23H19IN2OS — CID 4139803

IUPAC2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1ccccc1I
InChIInChI=1S/C23H19IN2OS/c24-19-12-6-4-10-17(19)23(27)25-14-15-28-22-18-11-5-7-13-20(18)26-21(22)16-8-2-1-3-9-16/h1-13,26H,14-15H2,(H,25,27)
InChIKeyKQWKPUPUGFTZHM-UHFFFAOYSA-N
MW498.39 g/mol
LogP5.96
Rot. Bonds6

About 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide

2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide (PubChem CID 4139803) has the molecular formula C23H19IN2OS and a molecular weight of 498.39 g/mol. Its IUPAC name is 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
PubChem CID4139803
Molecular FormulaC23H19IN2OS
Molecular Weight498.39 g/mol
Exact Mass498.03
IUPAC Name2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
SMILESO=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1ccccc1I
InChIInChI=1S/C23H19IN2OS/c24-19-12-6-4-10-17(19)23(27)25-14-15-28-22-18-11-5-7-13-20(18)26-21(22)16-8-2-1-3-9-16/h1-13,26H,14-15H2,(H,25,27)
InChIKeyKQWKPUPUGFTZHM-UHFFFAOYSA-N
XLogP5.96
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.39
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
4-phenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156509
2,2-diphenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 4079247
N-[2-[[2-(4-fluorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 4103692
5-chloro-2-methoxy-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 4090408
N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 3370297
2-methoxy-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156517
3-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4282547
2-(4-ethoxyphenyl)-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 3336028
5-chloro-N-[2-[[2-(4-chlorophenyl)-1H-indol-3-yl]sulfanyl]ethyl]-2-methoxybenzamide
CID 5115206
3-bromo-N-[2-[[2-(4-bromophenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 4140285
2-chloro-6-fluoro-N-[2-[[2-(4-methylphenyl)-1H-indol-3-yl]sulfanyl]ethyl]benzamide
CID 5183643

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The IUPAC name of 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide (CID 4139803) is 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide.
What is the SMILES notation for 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The canonical SMILES for 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide is O=C(NCCSc1c(-c2ccccc2)[nH]c2ccccc12)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
The InChIKey is KQWKPUPUGFTZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19IN2OS/c24-19-12-6-4-10-17(19)23(27)25-14-15-28-22-18-11-5-7-13-20(18)26-21(22)16-8-2-1-3-9-16/h1-13,26H,14-15H2,(H,25,27).
What are the key properties of 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide?
2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide has a molecular weight of 498.39 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide is sourced from PubChem (CID 4139803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).