N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

C28H24ClN3O4 — CID 5293614

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C28H24ClN3O4/c1-17-19(20-6-3-5-9-23(20)31-17)12-13-30-28(34)24(32-27(33)21-7-2-4-8-22(21)29)14-18-10-11-25-26(15-18)36-16-35-25/h2-11,14-15,31H,12-13,16H2,1H3,(H,30,34)(H,32,33)/b24-14-
InChIKeyYTJOOUMSAPIICF-OYKKKHCWSA-N
MW501.97 g/mol
LogP4.99
Rot. Bonds7

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 5293614) has the molecular formula C28H24ClN3O4 and a molecular weight of 501.97 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
PubChem CID5293614
Molecular FormulaC28H24ClN3O4
Molecular Weight501.97 g/mol
Exact Mass501.15
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESCc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C28H24ClN3O4/c1-17-19(20-6-3-5-9-23(20)31-17)12-13-30-28(34)24(32-27(33)21-7-2-4-8-22(21)29)14-18-10-11-25-26(15-18)36-16-35-25/h2-11,14-15,31H,12-13,16H2,1H3,(H,30,34)(H,32,33)/b24-14-
InChIKeyYTJOOUMSAPIICF-OYKKKHCWSA-N
XLogP4.99
TPSA92.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.97
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 5293625
3-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]propanoate
CID 7258827
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
2-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 54776329
ethyl 4-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoate
CID 2270793
N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 5124363
5-bromo-N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3913152
N-[(Z)-3-[6-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]hexylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 22304466
4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270412
4-butoxy-N-[1-(4-chlorophenyl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]benzamide
CID 5165671
3-[[(E)-3-(1,3-benzodioxol-5-yl)-2-[(2-chlorobenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270780
N-[3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxo-1-phenylprop-1-en-2-yl]-3-nitrobenzamide
CID 3533805

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (CID 5293614) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is Cc1[nH]c2ccccc2c1CCNC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
The InChIKey is YTJOOUMSAPIICF-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H24ClN3O4/c1-17-19(20-6-3-5-9-23(20)31-17)12-13-30-28(34)24(32-27(33)21-7-2-4-8-22(21)29)14-18-10-11-25-26(15-18)36-16-35-25/h2-11,14-15,31H,12-13,16H2,1H3,(H,30,34)(H,32,33)/b24-14-.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 501.97 g/mol, XLogP of 4.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 5293614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).