methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate

C28H25ClN4O5 — CID 22661520

IUPACmethyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccccc1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Cl
InChIInChI=1S/C28H25ClN4O5/c1-38-28(37)24(16-32-25(34)17-6-3-2-4-7-17)33-27(36)21-11-10-18(14-22(21)29)26(35)31-15-19-8-5-9-23-20(19)12-13-30-23/h2-14,24,30H,15-16H2,1H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyOIFKYXIQIZTRHX-UHFFFAOYSA-N
MW532.98 g/mol
LogP3.45
Rot. Bonds9

About methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate

methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate (PubChem CID 22661520) has the molecular formula C28H25ClN4O5 and a molecular weight of 532.98 g/mol. Its IUPAC name is methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
PubChem CID22661520
Molecular FormulaC28H25ClN4O5
Molecular Weight532.98 g/mol
Exact Mass532.15
IUPAC Namemethyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1ccccc1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Cl
InChIInChI=1S/C28H25ClN4O5/c1-38-28(37)24(16-32-25(34)17-6-3-2-4-7-17)33-27(36)21-11-10-18(14-22(21)29)26(35)31-15-19-8-5-9-23-20(19)12-13-30-23/h2-14,24,30H,15-16H2,1H3,(H,31,35)(H,32,34)(H,33,36)
InChIKeyOIFKYXIQIZTRHX-UHFFFAOYSA-N
XLogP3.45
TPSA129.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate with MolForge

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Related Compounds

(2S)-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 68819411
methyl 2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]-3-phenylprop-2-enoate
CID 74062778
N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
2-bromo-4-(1H-indol-4-ylmethylcarbamoyl)benzoic acid
CID 22661330
methyl 2-[(2,4-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 3111811
methyl 3-amino-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoate
CID 20610073
methyl (2S)-3-hydroxy-2-(1H-indole-4-carbonylamino)propanoate
CID 152504979
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 2-[(2,5-dichlorobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 75130384
(2S)-3-[(3-chlorobenzoyl)amino]-2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]propanoic acid
CID 68823407
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
N-(1H-indol-4-ylmethyl)propanamide
CID 176935116

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate?
The IUPAC name of methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate (CID 22661520) is methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate is COC(=O)C(CNC(=O)c1ccccc1)NC(=O)c1ccc(C(=O)NCc2cccc3[nH]ccc23)cc1Cl.
What is the InChIKey of methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate?
The InChIKey is OIFKYXIQIZTRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O5/c1-38-28(37)24(16-32-25(34)17-6-3-2-4-7-17)33-27(36)21-11-10-18(14-22(21)29)26(35)31-15-19-8-5-9-23-20(19)12-13-30-23/h2-14,24,30H,15-16H2,1H3,(H,31,35)(H,32,34)(H,33,36).
What are the key properties of methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate?
methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate has a molecular weight of 532.98 g/mol, XLogP of 3.45, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzamido-2-[[2-chloro-4-(1H-indol-4-ylmethylcarbamoyl)benzoyl]amino]propanoate is sourced from PubChem (CID 22661520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).