N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

C24H27N3O6 — CID 46262195

IUPACN-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCO)cc(OC)c1OC
InChIInChI=1S/C24H27N3O6/c1-27-14-16(17-7-5-6-8-19(17)27)11-18(24(30)25-9-10-28)26-23(29)15-12-20(31-2)22(33-4)21(13-15)32-3/h5-8,11-14,28H,9-10H2,1-4H3,(H,25,30)(H,26,29)/b18-11-
InChIKeyONZMQZJSFBEQNC-WQRHYEAKSA-N
MW453.50 g/mol
LogP2.08
Rot. Bonds9

About N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 46262195) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID46262195
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC NameN-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCO)cc(OC)c1OC
InChIInChI=1S/C24H27N3O6/c1-27-14-16(17-7-5-6-8-19(17)27)11-18(24(30)25-9-10-28)26-23(29)15-12-20(31-2)22(33-4)21(13-15)32-3/h5-8,11-14,28H,9-10H2,1-4H3,(H,25,30)(H,26,29)/b18-11-
InChIKeyONZMQZJSFBEQNC-WQRHYEAKSA-N
XLogP2.08
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3887374
N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3750925
3,4,5-trimethoxy-N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 46262199
N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3562693
3,4-dimethoxy-N-[3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 4873734
N-[(Z)-1-(1-ethylindol-3-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46262137
N-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 102115441
3,4,5-trimethoxy-N-[2-[(2E)-2-[(1-methylindol-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 171980592
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3844321
3,4-dimethoxy-N-[1-(1-methylindol-3-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
CID 3383337
N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-(propylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 46262201
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 46261985

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (CID 46262195) is N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCO)cc(OC)c1OC.
What is the InChIKey of N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is ONZMQZJSFBEQNC-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-27-14-16(17-7-5-6-8-19(17)27)11-18(24(30)25-9-10-28)26-23(29)15-12-20(31-2)22(33-4)21(13-15)32-3/h5-8,11-14,28H,9-10H2,1-4H3,(H,25,30)(H,26,29)/b18-11-.
What are the key properties of N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 453.50 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 46262195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).