methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

C19H18N2O3 — CID 644217

IUPACmethyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-24-19(23)17(21-18(22)13-7-3-2-4-8-13)11-14-12-20-16-10-6-5-9-15(14)16/h2-10,12,17,20H,11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyWGDLCGXLYAWHCR-KRWDZBQOSA-N
MW322.36 g/mol
LogP2.68
Rot. Bonds5

About methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate

methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (PubChem CID 644217) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
PubChem CID644217
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Namemethyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate
SMILESCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C19H18N2O3/c1-24-19(23)17(21-18(22)13-7-3-2-4-8-13)11-14-12-20-16-10-6-5-9-15(14)16/h2-10,12,17,20H,11H2,1H3,(H,21,22)/t17-/m0/s1
InChIKeyWGDLCGXLYAWHCR-KRWDZBQOSA-N
XLogP2.68
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-3-(1H-indol-3-yl)-2-[(4-phenylbenzoyl)amino]propanoate
CID 7036310
methyl 2-[(4-aminobenzoyl)amino]-3-(1H-indol-3-yl)propanoate
CID 22418639
N-[1-(1H-indol-3-yl)-3-oxobutan-2-yl]benzamide
CID 59929836
methyl (2S)-3-(1H-indol-3-yl)-2-(methoxycarbonylamino)propanoate
CID 7018187
methyl (2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoate
CID 71697971
methyl (2S)-2-[[3-acetyloxy-5-[[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]benzoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11146575
methyl (2S)-2-(3H-benzimidazole-5-carbonylamino)-3-(1H-indol-3-yl)propanoate
CID 2451124
methyl (2R)-3-(1H-indol-3-yl)-2-(3-phenylbut-2-enoylamino)propanoate
CID 55939860
methyl 3-(1H-indol-3-yl)-2-[(4-oxo-4-phenylbutanoyl)amino]propanoate
CID 14331853
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
methyl (2R)-3-(1H-indol-3-yl)-2-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 18086563
(2-chlorophenyl)methyl 2-benzamido-3-(1H-indol-3-yl)propanoate
CID 19003113

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate (CID 644217) is methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
The InChIKey is WGDLCGXLYAWHCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-24-19(23)17(21-18(22)13-7-3-2-4-8-13)11-14-12-20-16-10-6-5-9-15(14)16/h2-10,12,17,20H,11H2,1H3,(H,21,22)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate?
methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate has a molecular weight of 322.36 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzamido-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 644217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).