N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

C41H50ClN3O4 — CID 71293802

IUPACN-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C41H50ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)43-28-29-44-40(47)31-36-32(2)45(38-27-26-35(49-3)30-37(36)38)41(48)33-22-24-34(42)25-23-33/h5-6,8-9,11-12,14-15,17-18,22-27,30H,4,7,10,13,16,19-21,28-29,31H2,1-3H3,(H,43,46)(H,44,47)
InChIKeyANDAFKHPQACWAO-UHFFFAOYSA-N
MW684.32 g/mol
LogP9.00
Rot. Bonds20

About N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide

N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 71293802) has the molecular formula C41H50ClN3O4 and a molecular weight of 684.32 g/mol. Its IUPAC name is N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound NameN-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID71293802
Molecular FormulaC41H50ClN3O4
Molecular Weight684.32 g/mol
Exact Mass683.35
IUPAC NameN-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIInChI=1S/C41H50ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)43-28-29-44-40(47)31-36-32(2)45(38-27-26-35(49-3)30-37(36)38)41(48)33-22-24-34(42)25-23-33/h5-6,8-9,11-12,14-15,17-18,22-27,30H,4,7,10,13,16,19-21,28-29,31H2,1-3H3,(H,43,46)(H,44,47)
InChIKeyANDAFKHPQACWAO-UHFFFAOYSA-N
XLogP9.00
TPSA89.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.32
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
N-(4-acetamidobutyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 59342785
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(3-methoxypropyl)acetamide
CID 27556066
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl selenocyanate
CID 134689877
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 4857725
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]acetamide
CID 4846586
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-methylsulfonylacetamide
CID 12658319
2-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyldisulfanyl]ethyl nitrate
CID 54577978
N-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 4090966

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide (CID 71293802) is N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12.
What is the InChIKey of N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is ANDAFKHPQACWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39(46)43-28-29-44-40(47)31-36-32(2)45(38-27-26-35(49-3)30-37(36)38)41(48)33-22-24-34(42)25-23-33/h5-6,8-9,11-12,14-15,17-18,22-27,30H,4,7,10,13,16,19-21,28-29,31H2,1-3H3,(H,43,46)(H,44,47).
What are the key properties of N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide?
N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 684.32 g/mol, XLogP of 9.00, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 71293802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).