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

C26H30N4O3 — CID 2038965

IUPACN-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-4-29-18-20(22-7-5-6-8-24(22)29)17-23(26(32)30-15-13-28(2)14-16-30)27-25(31)19-9-11-21(33-3)12-10-19/h5-12,17-18H,4,13-16H2,1-3H3,(H,27,31)/b23-17-
InChIKeyZARVNPMZYSNXPH-QJOMJCCJSA-N
MW446.55 g/mol
LogP3.21
Rot. Bonds6

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

N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 2038965) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID2038965
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C26H30N4O3/c1-4-29-18-20(22-7-5-6-8-24(22)29)17-23(26(32)30-15-13-28(2)14-16-30)27-25(31)19-9-11-21(33-3)12-10-19/h5-12,17-18H,4,13-16H2,1-3H3,(H,27,31)/b23-17-
InChIKeyZARVNPMZYSNXPH-QJOMJCCJSA-N
XLogP3.21
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 2038965) is N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is CCn1cc(/C=C(\NC(=O)c2ccc(OC)cc2)C(=O)N2CCN(C)CC2)c2ccccc21.
What is the InChIKey of N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is ZARVNPMZYSNXPH-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-4-29-18-20(22-7-5-6-8-24(22)29)17-23(26(32)30-15-13-28(2)14-16-30)27-25(31)19-9-11-21(33-3)12-10-19/h5-12,17-18H,4,13-16H2,1-3H3,(H,27,31)/b23-17-.
What are the key properties of N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 446.55 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 2038965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).