2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

C22H19ClIN3O2 — CID 146630468

IUPAC2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(I)c3ccc(-c4ccccc4Cl)cc32)C1
InChIInChI=1S/C22H19ClIN3O2/c1-2-22(29)27-10-15(11-27)25-21(28)13-26-12-19(24)17-8-7-14(9-20(17)26)16-5-3-4-6-18(16)23/h2-9,12,15H,1,10-11,13H2,(H,25,28)
InChIKeyNTCHMDMCEXYPDS-UHFFFAOYSA-N
MW519.77 g/mol
LogP4.08
Rot. Bonds5

About 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide

2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 146630468) has the molecular formula C22H19ClIN3O2 and a molecular weight of 519.77 g/mol. Its IUPAC name is 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound Name2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID146630468
Molecular FormulaC22H19ClIN3O2
Molecular Weight519.77 g/mol
Exact Mass519.02
IUPAC Name2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(NC(=O)Cn2cc(I)c3ccc(-c4ccccc4Cl)cc32)C1
InChIInChI=1S/C22H19ClIN3O2/c1-2-22(29)27-10-15(11-27)25-21(28)13-26-12-19(24)17-8-7-14(9-20(17)26)16-5-3-4-6-18(16)23/h2-9,12,15H,1,10-11,13H2,(H,25,28)
InChIKeyNTCHMDMCEXYPDS-UHFFFAOYSA-N
XLogP4.08
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.77
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 146630468) is 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(NC(=O)Cn2cc(I)c3ccc(-c4ccccc4Cl)cc32)C1.
What is the InChIKey of 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is NTCHMDMCEXYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClIN3O2/c1-2-22(29)27-10-15(11-27)25-21(28)13-26-12-19(24)17-8-7-14(9-20(17)26)16-5-3-4-6-18(16)23/h2-9,12,15H,1,10-11,13H2,(H,25,28).
What are the key properties of 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide?
2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 519.77 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-chlorophenyl)-3-iodoindol-1-yl]-N-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 146630468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).