methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate

C19H20N2O2 — CID 58170676

IUPACmethyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O2/c1-23-19(22)14(10-13-6-8-16(20)9-7-13)11-15-12-21-18-5-3-2-4-17(15)18/h2-9,12,14,21H,10-11,20H2,1H3
InChIKeyILSBBIQRTDPOLD-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.32
Rot. Bonds5

About methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate

methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate (PubChem CID 58170676) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
PubChem CID58170676
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Namemethyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)C(Cc1ccc(N)cc1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C19H20N2O2/c1-23-19(22)14(10-13-6-8-16(20)9-7-13)11-15-12-21-18-5-3-2-4-17(15)18/h2-9,12,14,21H,10-11,20H2,1H3
InChIKeyILSBBIQRTDPOLD-UHFFFAOYSA-N
XLogP3.32
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
[3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]azanium chloride
CID 2737346
ethane;methyl 3-(1H-indol-3-yl)-2-methylpropanoate
CID 169189360
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(1H-indol-3-yl)-2-phenylpropanoate
CID 134951107
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-(1H-indol-3-yl)propanoate
CID 40819780
methyl (2S)-3-(1H-indol-3-yl)-2-pyrrol-1-ylpropanoate
CID 102183905
(2S)-2-(1H-indol-3-ylmethyl)butanamide
CID 155450153
methyl (2R)-3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)methylamino]propanoate
CID 53306565
methyl 3-[1-(1H-indol-3-yl)propan-2-ylamino]-2-methylpropanoate
CID 146188971

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate (CID 58170676) is methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate is COC(=O)C(Cc1ccc(N)cc1)Cc1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate?
The InChIKey is ILSBBIQRTDPOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-23-19(22)14(10-13-6-8-16(20)9-7-13)11-15-12-21-18-5-3-2-4-17(15)18/h2-9,12,14,21H,10-11,20H2,1H3.
What are the key properties of methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate?
methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate has a molecular weight of 308.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-aminophenyl)methyl]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 58170676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).