N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide

C28H27N3O5 — CID 124658230

IUPACN-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1cc(CNC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C28H27N3O5/c1-34-24-13-18(14-25(35-2)26(24)36-3)16-30-28(33)23(31-27(32)19-9-5-4-6-10-19)15-20-17-29-22-12-8-7-11-21(20)22/h4-15,17,29H,16H2,1-3H3,(H,30,33)(H,31,32)/b23-15+
InChIKeyRBCPCACDDRUROB-HZHRSRAPSA-N
MW485.54 g/mol
LogP4.28
Rot. Bonds9

About N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide

N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide (PubChem CID 124658230) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
PubChem CID124658230
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC NameN-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
SMILESCOc1cc(CNC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C28H27N3O5/c1-34-24-13-18(14-25(35-2)26(24)36-3)16-30-28(33)23(31-27(32)19-9-5-4-6-10-19)15-20-17-29-22-12-8-7-11-21(20)22/h4-15,17,29H,16H2,1-3H3,(H,30,33)(H,31,32)/b23-15+
InChIKeyRBCPCACDDRUROB-HZHRSRAPSA-N
XLogP4.28
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[(3,4-dimethoxyphenyl)methylamino]-1-(1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 19059503
2-[[(E)-3-(1H-indol-3-yl)-2-[(4-methoxybenzoyl)amino]prop-2-enoyl]amino]acetic acid
CID 171983393
N-[(Z)-1-(1H-indol-3-yl)-3-oxo-3-(2-phenylethylamino)prop-1-en-2-yl]benzamide
CID 19059519
N-[1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide
CID 3990191
N-[(Z)-3-[(3-aminophenyl)methylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 87047412
N-[(E)-1-(1H-indol-3-yl)-3-[[(2R)-1-methoxybutan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 124658214
N-[(Z)-3-[2-(2-fluorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047745
N-[(Z)-3-[2-(2-chlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047746
N-[(Z)-1-(5-methoxy-1H-indol-3-yl)-3-[[(2R)-1-methoxypropan-2-yl]amino]-3-oxoprop-1-en-2-yl]benzamide
CID 99935208
N-[(Z)-3-[2-(2,4-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 87047723
N-[(E)-3-[2-(2,3-dichlorophenyl)ethylamino]-1-(5-methoxy-1H-indol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124923886
N-[1-(5-methoxy-1H-indol-3-yl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 91969708

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide (CID 124658230) is N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide is COc1cc(CNC(=O)/C(=C\c2c[nH]c3ccccc23)NC(=O)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
The InChIKey is RBCPCACDDRUROB-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-34-24-13-18(14-25(35-2)26(24)36-3)16-30-28(33)23(31-27(32)19-9-5-4-6-10-19)15-20-17-29-22-12-8-7-11-21(20)22/h4-15,17,29H,16H2,1-3H3,(H,30,33)(H,31,32)/b23-15+.
What are the key properties of N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide?
N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide has a molecular weight of 485.54 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(1H-indol-3-yl)-3-oxo-3-[(3,4,5-trimethoxyphenyl)methylamino]prop-1-en-2-yl]benzamide is sourced from PubChem (CID 124658230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).