methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate

C28H24N4O5 — CID 155279616

IUPACmethyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24N4O5/c1-37-27(35)24(15-19-16-29-23-14-8-7-11-20(19)23)30-28(36)31(17-18-9-3-2-4-10-18)32-25(33)21-12-5-6-13-22(21)26(32)34/h2-14,16,24,29H,15,17H2,1H3,(H,30,36)
InChIKeyPMYGMXGNDQQNGC-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.67
Rot. Bonds7

About methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate

methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 155279616) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID155279616
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Namemethyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H24N4O5/c1-37-27(35)24(15-19-16-29-23-14-8-7-11-20(19)23)30-28(36)31(17-18-9-3-2-4-10-18)32-25(33)21-12-5-6-13-22(21)26(32)34/h2-14,16,24,29H,15,17H2,1H3,(H,30,36)
InChIKeyPMYGMXGNDQQNGC-UHFFFAOYSA-N
XLogP3.67
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]-methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 155269443
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-4-methylsulfanylbutanoate
CID 155279531
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
CID 644217
methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl (2R)-3-(1H-indol-3-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 15755276
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoate
CID 131873978
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl (2S)-2-[(2-deuterioacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 163359044
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
methyl 3-(1H-indol-3-yl)-2-[(2-phenylsulfanylacetyl)amino]propanoate
CID 78512807

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate (CID 155279616) is methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is PMYGMXGNDQQNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-37-27(35)24(15-19-16-29-23-14-8-7-11-20(19)23)30-28(36)31(17-18-9-3-2-4-10-18)32-25(33)21-12-5-6-13-22(21)26(32)34/h2-14,16,24,29H,15,17H2,1H3,(H,30,36).
What are the key properties of methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate?
methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 496.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[benzyl-(1,3-dioxoisoindol-2-yl)carbamoyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 155279616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).