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

C27H32N4O4 — CID 6224813

IUPACN-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C27H32N4O4/c1-5-30-18-20(21-8-6-7-9-23(21)30)16-22(27(33)31-14-12-29(2)13-15-31)28-26(32)19-10-11-24(34-3)25(17-19)35-4/h6-11,16-18H,5,12-15H2,1-4H3,(H,28,32)/b22-16-
InChIKeyRLUICCBUVJMYKS-JWGURIENSA-N
MW476.58 g/mol
LogP3.22
Rot. Bonds7

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

N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (PubChem CID 6224813) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
PubChem CID6224813
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide
SMILESCCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)c2ccccc21
InChIInChI=1S/C27H32N4O4/c1-5-30-18-20(21-8-6-7-9-23(21)30)16-22(27(33)31-14-12-29(2)13-15-31)28-26(32)19-10-11-24(34-3)25(17-19)35-4/h6-11,16-18H,5,12-15H2,1-4H3,(H,28,32)/b22-16-
InChIKeyRLUICCBUVJMYKS-JWGURIENSA-N
XLogP3.22
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide (CID 6224813) is N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide is CCn1cc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)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]-3,4-dimethoxybenzamide?
The InChIKey is RLUICCBUVJMYKS-JWGURIENSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-5-30-18-20(21-8-6-7-9-23(21)30)16-22(27(33)31-14-12-29(2)13-15-31)28-26(32)19-10-11-24(34-3)25(17-19)35-4/h6-11,16-18H,5,12-15H2,1-4H3,(H,28,32)/b22-16-.
What are the key properties of N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide?
N-[(Z)-1-(1-ethylindol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 476.58 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 6224813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).