1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

C17H16IN3O4 — CID 159808980

IUPAC1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(I)c3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C17H16IN3O4/c1-2-17(23)20-7-11(8-20)5-13(22)9-19-10-15(18)14-6-12(21(24)25)3-4-16(14)19/h2-4,6,10-11H,1,5,7-9H2
InChIKeyNXNFCSQWZKNVTI-UHFFFAOYSA-N
MW453.24 g/mol
LogP2.76
Rot. Bonds6

About 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one

1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (PubChem CID 159808980) has the molecular formula C17H16IN3O4 and a molecular weight of 453.24 g/mol. Its IUPAC name is 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
PubChem CID159808980
Molecular FormulaC17H16IN3O4
Molecular Weight453.24 g/mol
Exact Mass453.02
IUPAC Name1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one
SMILESC=CC(=O)N1CC(CC(=O)Cn2cc(I)c3cc([N+](=O)[O-])ccc32)C1
InChIInChI=1S/C17H16IN3O4/c1-2-17(23)20-7-11(8-20)5-13(22)9-19-10-15(18)14-6-12(21(24)25)3-4-16(14)19/h2-4,6,10-11H,1,5,7-9H2
InChIKeyNXNFCSQWZKNVTI-UHFFFAOYSA-N
XLogP2.76
TPSA85.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.24
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The IUPAC name of 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one (CID 159808980) is 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one.
What is the SMILES notation for 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The canonical SMILES for 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is C=CC(=O)N1CC(CC(=O)Cn2cc(I)c3cc([N+](=O)[O-])ccc32)C1.
What is the InChIKey of 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
The InChIKey is NXNFCSQWZKNVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16IN3O4/c1-2-17(23)20-7-11(8-20)5-13(22)9-19-10-15(18)14-6-12(21(24)25)3-4-16(14)19/h2-4,6,10-11H,1,5,7-9H2.
What are the key properties of 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one?
1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one has a molecular weight of 453.24 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-5-nitroindol-1-yl)-3-(1-prop-2-enoylazetidin-3-yl)propan-2-one is sourced from PubChem (CID 159808980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).