methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate

C26H22ClN3O4 — CID 24639140

IUPACmethyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H22ClN3O4/c1-34-26(33)16-10-12-18(13-11-16)29-25(32)23(30-24(31)20-7-2-4-8-21(20)27)14-17-15-28-22-9-5-3-6-19(17)22/h2-13,15,23,28H,14H2,1H3,(H,29,32)(H,30,31)
InChIKeyCFMYSPZFQVTMIS-UHFFFAOYSA-N
MW475.93 g/mol
LogP4.59
Rot. Bonds7

About methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate

methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate (PubChem CID 24639140) has the molecular formula C26H22ClN3O4 and a molecular weight of 475.93 g/mol. Its IUPAC name is methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
PubChem CID24639140
Molecular FormulaC26H22ClN3O4
Molecular Weight475.93 g/mol
Exact Mass475.13
IUPAC Namemethyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C26H22ClN3O4/c1-34-26(33)16-10-12-18(13-11-16)29-25(32)23(30-24(31)20-7-2-4-8-21(20)27)14-17-15-28-22-9-5-3-6-19(17)22/h2-13,15,23,28H,14H2,1H3,(H,29,32)(H,30,31)
InChIKeyCFMYSPZFQVTMIS-UHFFFAOYSA-N
XLogP4.59
TPSA100.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.93
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate with MolForge

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Related Compounds

2-chloro-N-[3-(1H-indol-3-yl)-1-(4-methylsulfanylanilino)-1-oxopropan-2-yl]benzamide
CID 46520929
2-chloro-N-[1-(3-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 24638904
2-chloro-N-[1-(2-hydroxyethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]benzamide
CID 78783619
N-[1-(2-acetylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 43011742
2-chloro-N-[(2S)-3-(1H-indol-3-yl)-1-[2-(4-methylbenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 24539135
(2R)-2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 2304951
2-chloro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pentylamino)propan-2-yl]benzamide
CID 2099194
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1,3,4-thiadiazol-2-ylamino)propan-2-yl]benzamide
CID 43045761
2-chloro-N-[3-(1H-indol-3-yl)-1-oxo-1-(1H-1,2,4-triazol-5-ylamino)propan-2-yl]benzamide
CID 42954280
[2-(4-methoxyphenyl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 4184240
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
N-[2-[[2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]ethyl]-2-chlorobenzamide
CID 46442024

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate (CID 24639140) is methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate?
The InChIKey is CFMYSPZFQVTMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O4/c1-34-26(33)16-10-12-18(13-11-16)29-25(32)23(30-24(31)20-7-2-4-8-21(20)27)14-17-15-28-22-9-5-3-6-19(17)22/h2-13,15,23,28H,14H2,1H3,(H,29,32)(H,30,31).
What are the key properties of methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate?
methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate has a molecular weight of 475.93 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(2-chlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]benzoate is sourced from PubChem (CID 24639140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).