N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C27H24FN3O3 — CID 87047745

IUPACN-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccccc3F)c2c1
InChIInChI=1S/C27H24FN3O3/c1-34-21-11-12-24-22(16-21)20(17-30-24)15-25(31-26(32)19-8-3-2-4-9-19)27(33)29-14-13-18-7-5-6-10-23(18)28/h2-12,15-17,30H,13-14H2,1H3,(H,29,33)(H,31,32)/b25-15-
InChIKeyOHOCJOHLEHXJSX-MYYYXRDXSA-N
MW457.51 g/mol
LogP4.45
Rot. Bonds8

About N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 87047745) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID87047745
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC NameN-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccccc3F)c2c1
InChIInChI=1S/C27H24FN3O3/c1-34-21-11-12-24-22(16-21)20(17-30-24)15-25(31-26(32)19-8-3-2-4-9-19)27(33)29-14-13-18-7-5-6-10-23(18)28/h2-12,15-17,30H,13-14H2,1H3,(H,29,33)(H,31,32)/b25-15-
InChIKeyOHOCJOHLEHXJSX-MYYYXRDXSA-N
XLogP4.45
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 87047745) is N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc2[nH]cc(/C=C(\NC(=O)c3ccccc3)C(=O)NCCc3ccccc3F)c2c1.
What is the InChIKey of N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is OHOCJOHLEHXJSX-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-34-21-11-12-24-22(16-21)20(17-30-24)15-25(31-26(32)19-8-3-2-4-9-19)27(33)29-14-13-18-7-5-6-10-23(18)28/h2-12,15-17,30H,13-14H2,1H3,(H,29,33)(H,31,32)/b25-15-.
What are the key properties of N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 457.51 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 87047745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).