N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

C29H38N4O5 — CID 3562693

IUPACN-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)CCNC(=O)C(=Cc1cn(CC)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H38N4O5/c1-7-32(8-2)15-14-30-29(35)23(16-21-19-33(9-3)24-13-11-10-12-22(21)24)31-28(34)20-17-25(36-4)27(38-6)26(18-20)37-5/h10-13,16-19H,7-9,14-15H2,1-6H3,(H,30,35)(H,31,34)
InChIKeyPLSBUBFUFVAWAB-UHFFFAOYSA-N
MW522.65 g/mol
LogP3.92
Rot. Bonds13

About N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide

N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 3562693) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID3562693
Molecular FormulaC29H38N4O5
Molecular Weight522.65 g/mol
Exact Mass522.28
IUPAC NameN-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
SMILESCCN(CC)CCNC(=O)C(=Cc1cn(CC)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C29H38N4O5/c1-7-32(8-2)15-14-30-29(35)23(16-21-19-33(9-3)24-13-11-10-12-22(21)24)31-28(34)20-17-25(36-4)27(38-6)26(18-20)37-5/h10-13,16-19H,7-9,14-15H2,1-6H3,(H,30,35)(H,31,34)
InChIKeyPLSBUBFUFVAWAB-UHFFFAOYSA-N
XLogP3.92
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 53.92
H-Bond Donors ≤ 52
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-[(E)-3-[2-(diethylamino)ethylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 102115441
N-[(Z)-3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 46262195
N-[(Z)-3-(azepan-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 46262181
N-[(Z)-1-(1-ethylindol-3-yl)-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46262137
N-[3-(2,3-dihydroindol-1-yl)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 3986882
N-[(Z)-3-(benzylamino)-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46262121
N-[(Z)-1-(1-ethylindol-3-yl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 46262157
N-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide;hydrochloride
CID 139594638
N-[(Z)-3-[2-(diethylamino)ethylamino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-enyl]-3,4,5-trimethoxybenzamide
CID 6366824
N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 4580393
N-[(Z)-1-(1-ethylindol-3-yl)-3-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 17038047

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide (CID 3562693) is N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is CCN(CC)CCNC(=O)C(=Cc1cn(CC)c2ccccc12)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is PLSBUBFUFVAWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-7-32(8-2)15-14-30-29(35)23(16-21-19-33(9-3)24-13-11-10-12-22(21)24)31-28(34)20-17-25(36-4)27(38-6)26(18-20)37-5/h10-13,16-19H,7-9,14-15H2,1-6H3,(H,30,35)(H,31,34).
What are the key properties of N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide?
N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 522.65 g/mol, XLogP of 3.92, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diethylamino)ethylamino]-1-(1-ethylindol-3-yl)-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 3562693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).