methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate

C15H17ClN2O3 — CID 91641076

IUPACmethyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCn1ccc2c(Cl)cccc21
InChIInChI=1S/C15H17ClN2O3/c1-10(15(20)21-2)17-14(19)7-9-18-8-6-11-12(16)4-3-5-13(11)18/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyJZWLJXURNSDTJW-JTQLQIEISA-N
MW308.77 g/mol
LogP2.36
Rot. Bonds5

About methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate

methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate (PubChem CID 91641076) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate
PubChem CID91641076
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Namemethyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCn1ccc2c(Cl)cccc21
InChIInChI=1S/C15H17ClN2O3/c1-10(15(20)21-2)17-14(19)7-9-18-8-6-11-12(16)4-3-5-13(11)18/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)/t10-/m0/s1
InChIKeyJZWLJXURNSDTJW-JTQLQIEISA-N
XLogP2.36
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[3-(4-chloroindol-1-yl)propanoylamino]-4-methylpentanoic acid
CID 124645308
methyl 3-methyl-2-[3-(4-methylindol-1-yl)propanoylamino]butanoate
CID 118985854
methyl 2-[3-(benzimidazol-1-yl)propanoylamino]propanoate
CID 60675736
4-chloro-1-(3,3-dimethoxypropyl)indole
CID 121393338
methyl 2-[3-(2-chlorophenoxy)propanoylamino]propanoate
CID 60753235
1-[2-(4-chloroindol-1-yl)ethyl]pyridin-2-one
CID 116623868
N-[(2R)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-(4-methoxyindol-1-yl)propanamide
CID 124846597
(2S)-N-[2-(4-chloroindol-1-yl)ethyl]-2-(tetrazol-1-yl)propanamide
CID 125431413
methyl 2-[(4-chloroindol-1-yl)methyl]benzoate
CID 82954358
(2R)-2-[[2-(4-chloroindol-1-yl)acetyl]amino]-2-phenylacetic acid
CID 45496037
methyl 3-(4-methoxyindol-1-yl)propanoate
CID 83162468
N-methyl-3-(4-propoxyindol-1-yl)propanamide
CID 83174183

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate?
The IUPAC name of methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate (CID 91641076) is methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate is COC(=O)[C@H](C)NC(=O)CCn1ccc2c(Cl)cccc21.
What is the InChIKey of methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate?
The InChIKey is JZWLJXURNSDTJW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-10(15(20)21-2)17-14(19)7-9-18-8-6-11-12(16)4-3-5-13(11)18/h3-6,8,10H,7,9H2,1-2H3,(H,17,19)/t10-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate?
methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate has a molecular weight of 308.77 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(4-chloroindol-1-yl)propanoylamino]propanoate is sourced from PubChem (CID 91641076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).