N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

C26H29N3O2 — CID 46262083

IUPACN-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCCC2)c2ccccc21
InChIInChI=1S/C26H29N3O2/c1-2-28-19-21(22-14-8-9-15-24(22)28)18-23(26(31)29-16-10-3-4-11-17-29)27-25(30)20-12-6-5-7-13-20/h5-9,12-15,18-19H,2-4,10-11,16-17H2,1H3,(H,27,30)/b23-18-
InChIKeyKNUBGOSCTKZHHJ-NKFKGCMQSA-N
MW415.54 g/mol
LogP4.83
Rot. Bonds5

About N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46262083) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46262083
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC NameN-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCCC2)c2ccccc21
InChIInChI=1S/C26H29N3O2/c1-2-28-19-21(22-14-8-9-15-24(22)28)18-23(26(31)29-16-10-3-4-11-17-29)27-25(30)20-12-6-5-7-13-20/h5-9,12-15,18-19H,2-4,10-11,16-17H2,1H3,(H,27,30)/b23-18-
InChIKeyKNUBGOSCTKZHHJ-NKFKGCMQSA-N
XLogP4.83
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 46262083) is N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)N2CCCCCC2)c2ccccc21.
What is the InChIKey of N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KNUBGOSCTKZHHJ-NKFKGCMQSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-2-28-19-21(22-14-8-9-15-24(22)28)18-23(26(31)29-16-10-3-4-11-17-29)27-25(30)20-12-6-5-7-13-20/h5-9,12-15,18-19H,2-4,10-11,16-17H2,1H3,(H,27,30)/b23-18-.
What are the key properties of N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 415.54 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46262083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).