methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate

C20H20N2O3 — CID 102519475

IUPACmethyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C20H20N2O3/c1-13(23)21-18(20(24)25-2)12-16-15-10-6-7-11-17(15)22-19(16)14-8-4-3-5-9-14/h3-11,18,22H,12H2,1-2H3,(H,21,23)
InChIKeyHHOBINQCRDYSNU-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.06
Rot. Bonds5

About methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate

methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate (PubChem CID 102519475) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
PubChem CID102519475
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(C)=O
InChIInChI=1S/C20H20N2O3/c1-13(23)21-18(20(24)25-2)12-16-15-10-6-7-11-17(15)22-19(16)14-8-4-3-5-9-14/h3-11,18,22H,12H2,1-2H3,(H,21,23)
InChIKeyHHOBINQCRDYSNU-UHFFFAOYSA-N
XLogP3.06
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-[(2-acetamidoacetyl)amino]-3-(2-phenyl-1H-indol-3-yl)propanoate
CID 102236809
methyl (2S)-2-acetamido-3-[2-[4-(trifluoromethyl)phenyl]-1H-indol-3-yl]propanoate
CID 102236806
methyl (2S)-2-acetamido-3-[2-[3-[(2R)-2-acetamido-2-(butylcarbamoylamino)ethyl]-1H-indol-2-yl]-1H-indol-3-yl]propanoate
CID 10745703
methyl 2-acetamido-3-(10-bromoanthracen-9-yl)propanoate
CID 46237898
ethyl 2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-(2-phenyl-1H-indol-3-yl)propanoyl]amino]acetate
CID 122376673
1-(2-phenyl-1H-indol-3-yl)propan-2-one
CID 83780172
methyl 2-acetamido-3-[2-[[3-oxo-5-(2-phenylethylidene)pyrazolidin-4-ylidene]methyl]-1H-indol-3-yl]propanoate
CID 91234119
ethyl (2S)-2-acetamido-3-[2-(trifluoromethyl)-1H-indol-3-yl]propanoate
CID 165167492
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
(2S)-2-acetamido-3-[2-(4-methoxybenzoyl)-1H-indol-3-yl]propanoic acid
CID 175508915
methyl (2R)-2-(2-phenyl-1H-indol-3-yl)propanoate
CID 146165176
2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate (CID 102519475) is methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate is COC(=O)C(Cc1c(-c2ccccc2)[nH]c2ccccc12)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate?
The InChIKey is HHOBINQCRDYSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13(23)21-18(20(24)25-2)12-16-15-10-6-7-11-17(15)22-19(16)14-8-4-3-5-9-14/h3-11,18,22H,12H2,1-2H3,(H,21,23).
What are the key properties of methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate?
methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate has a molecular weight of 336.39 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(2-phenyl-1H-indol-3-yl)propanoate is sourced from PubChem (CID 102519475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).