2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C25H27ClN4O2 — CID 24792881

IUPAC2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C25H27ClN4O2/c1-3-29-17-18(19-8-5-7-11-23(19)29)16-22(25(32)30-14-12-28(2)13-15-30)27-24(31)20-9-4-6-10-21(20)26/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,31)/b22-16-
InChIKeySVKNYBFRMRKNEN-JWGURIENSA-N
MW450.97 g/mol
LogP3.86
Rot. Bonds5

About 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 24792881) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID24792881
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C25H27ClN4O2/c1-3-29-17-18(19-8-5-7-11-23(19)29)16-22(25(32)30-14-12-28(2)13-15-30)27-24(31)20-9-4-6-10-21(20)26/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,31)/b22-16-
InChIKeySVKNYBFRMRKNEN-JWGURIENSA-N
XLogP3.86
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 24792881) is 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is CCn1cc(/C=C(\NC(=O)c2ccccc2Cl)C(=O)N2CCN(C)CC2)c2ccccc21.
What is the InChIKey of 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SVKNYBFRMRKNEN-JWGURIENSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-3-29-17-18(19-8-5-7-11-23(19)29)16-22(25(32)30-14-12-28(2)13-15-30)27-24(31)20-9-4-6-10-21(20)26/h4-11,16-17H,3,12-15H2,1-2H3,(H,27,31)/b22-16-.
What are the key properties of 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 450.97 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 24792881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).