N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C22H23N3O4 — CID 3750925

IUPACN-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2cn(C)c3ccccc23)C(=O)NCCO)cc1
InChIInChI=1S/C22H23N3O4/c1-25-14-16(18-5-3-4-6-20(18)25)13-19(22(28)23-11-12-26)24-21(27)15-7-9-17(29-2)10-8-15/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyYTHZRSQTNFWFNP-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.07
Rot. Bonds7

About N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 3750925) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID3750925
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2cn(C)c3ccccc23)C(=O)NCCO)cc1
InChIInChI=1S/C22H23N3O4/c1-25-14-16(18-5-3-4-6-20(18)25)13-19(22(28)23-11-12-26)24-21(27)15-7-9-17(29-2)10-8-15/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyYTHZRSQTNFWFNP-UHFFFAOYSA-N
XLogP2.07
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.07
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-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 46262195
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-[3-[2-(diethylamino)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3887374
N-[3-[2-(1H-indol-3-yl)ethylamino]-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3844321
N-[(Z)-1-(1-ethylindol-3-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46262157
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 46261985
N-[(Z)-1-(1-methylindol-3-yl)-3-oxo-3-(propylamino)prop-1-en-2-yl]furan-2-carboxamide
CID 46262201
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[(Z)-1-(1-ethylindol-3-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46262137
N-[3-(2-hydroxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 3129001
N-[1-(3,4-diethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3738627
N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 3750925) is N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=Cc2cn(C)c3ccccc23)C(=O)NCCO)cc1.
What is the InChIKey of N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is YTHZRSQTNFWFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25-14-16(18-5-3-4-6-20(18)25)13-19(22(28)23-11-12-26)24-21(27)15-7-9-17(29-2)10-8-15/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 393.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 3750925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).