methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate

C24H27N3O4 — CID 144886485

IUPACmethyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H27N3O4/c1-15-9-16(2)11-17(10-15)23(29)27(3)14-22(28)26-21(24(30)31-4)12-18-13-25-20-8-6-5-7-19(18)20/h5-11,13,21,25H,12,14H2,1-4H3,(H,26,28)
InChIKeyXQEZBKKKFVCQBS-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.76
Rot. Bonds7

About methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 144886485) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID144886485
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Namemethyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C24H27N3O4/c1-15-9-16(2)11-17(10-15)23(29)27(3)14-22(28)26-21(24(30)31-4)12-18-13-25-20-8-6-5-7-19(18)20/h5-11,13,21,25H,12,14H2,1-4H3,(H,26,28)
InChIKeyXQEZBKKKFVCQBS-UHFFFAOYSA-N
XLogP2.76
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-[(3,5-dimethylbenzoyl)-methylamino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 22880649
methyl 3-(1H-indol-3-yl)-2-[[2-[(4-methylbenzoyl)amino]acetyl]amino]propanoate
CID 42897011
methyl 3-(1H-indol-3-yl)-2-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]propanoate
CID 74631865
methyl (2S)-3-(1H-indol-3-yl)-2-[[2-(2,4,6-trimethylphenyl)sulfanylacetyl]amino]propanoate
CID 8682420
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 78794132
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2R)-3-(1H-indol-3-yl)-2-[[2-[methyl(phenylmethoxycarbonylamino)amino]acetyl]amino]propanoate
CID 92842699
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl 3-(1H-indol-3-yl)-2-(3-phenoxypropanoylamino)propanoate
CID 78779971

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate (CID 144886485) is methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN(C)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is XQEZBKKKFVCQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15-9-16(2)11-17(10-15)23(29)27(3)14-22(28)26-21(24(30)31-4)12-18-13-25-20-8-6-5-7-19(18)20/h5-11,13,21,25H,12,14H2,1-4H3,(H,26,28).
What are the key properties of methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 421.50 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3,5-dimethylbenzoyl)-methylamino]acetyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 144886485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).