3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide

C22H16FI2N3O — CID 3618962

IUPAC3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)NN=Cc1ccc(F)cc1
InChIInChI=1S/C22H16FI2N3O/c23-15-3-1-14(2-4-15)13-26-27-22(29)9-10-28-20-7-5-16(24)11-18(20)19-12-17(25)6-8-21(19)28/h1-8,11-13H,9-10H2,(H,27,29)
InChIKeyZXHTZBJXXBJQAC-UHFFFAOYSA-N
MW611.20 g/mol
LogP5.68
Rot. Bonds5

About 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide

3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide (PubChem CID 3618962) has the molecular formula C22H16FI2N3O and a molecular weight of 611.20 g/mol. Its IUPAC name is 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide
PubChem CID3618962
Molecular FormulaC22H16FI2N3O
Molecular Weight611.20 g/mol
Exact Mass610.94
IUPAC Name3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide
SMILESO=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)NN=Cc1ccc(F)cc1
InChIInChI=1S/C22H16FI2N3O/c23-15-3-1-14(2-4-15)13-26-27-22(29)9-10-28-20-7-5-16(24)11-18(20)19-12-17(25)6-8-21(19)28/h1-8,11-13H,9-10H2,(H,27,29)
InChIKeyZXHTZBJXXBJQAC-UHFFFAOYSA-N
XLogP5.68
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.20
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-chlorophenyl)methylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide
CID 6256527
3-(3,6-diiodocarbazol-9-yl)-N-(pyridin-2-ylmethylideneamino)propanamide
CID 4681398
3-(3,6-diiodocarbazol-9-yl)-N-[(E)-1H-indol-3-ylmethylideneamino]propanamide
CID 135554404
3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-(2-ethoxyphenyl)methylideneamino]propanamide
CID 6084127
3-(3,6-diiodocarbazol-9-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]propanamide
CID 6382683
N,N'-bis[(Z)-(4-fluorophenyl)methylideneamino]decanediamide
CID 6277081
N-[(E)-(4-iodophenyl)methylideneamino]-N'-[(Z)-(4-iodophenyl)methylideneamino]pentanediamide
CID 54610044
N-[(4-fluorophenyl)methylideneamino]-2-(4-iodoanilino)acetamide
CID 1376291
N-[(Z)-2-(4-butoxyphenyl)ethylideneamino]-3-(3,6-diiodocarbazol-9-yl)propanamide
CID 6381347
3-carbazol-9-yl-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 135470781
N-(3,4-dimethylphenyl)-N'-[(4-fluorophenyl)methylideneamino]butanediamide
CID 3355238
N-[(4-fluorophenyl)methylideneamino]-3-(4-phenylpiperazin-1-yl)propanamide
CID 2692829

Frequently Asked Questions

What is the IUPAC name of 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide?
The IUPAC name of 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide (CID 3618962) is 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide is O=C(CCn1c2ccc(I)cc2c2cc(I)ccc21)NN=Cc1ccc(F)cc1.
What is the InChIKey of 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide?
The InChIKey is ZXHTZBJXXBJQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FI2N3O/c23-15-3-1-14(2-4-15)13-26-27-22(29)9-10-28-20-7-5-16(24)11-18(20)19-12-17(25)6-8-21(19)28/h1-8,11-13H,9-10H2,(H,27,29).
What are the key properties of 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide?
3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide has a molecular weight of 611.20 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-diiodocarbazol-9-yl)-N-[(4-fluorophenyl)methylideneamino]propanamide is sourced from PubChem (CID 3618962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).