methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate

C15H20N2O2 — CID 124625235

IUPACmethyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
SMILESCC[C@H](NCCc1cc2ccccc2[nH]1)C(=O)OC
InChIInChI=1S/C15H20N2O2/c1-3-13(15(18)19-2)16-9-8-12-10-11-6-4-5-7-14(11)17-12/h4-7,10,13,16-17H,3,8-9H2,1-2H3/t13-/m0/s1
InChIKeyPLVVJLZTFMEINA-ZDUSSCGKSA-N
MW260.34 g/mol
LogP2.25
Rot. Bonds6

About methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate

methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate (PubChem CID 124625235) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
PubChem CID124625235
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate
SMILESCC[C@H](NCCc1cc2ccccc2[nH]1)C(=O)OC
InChIInChI=1S/C15H20N2O2/c1-3-13(15(18)19-2)16-9-8-12-10-11-6-4-5-7-14(11)17-12/h4-7,10,13,16-17H,3,8-9H2,1-2H3/t13-/m0/s1
InChIKeyPLVVJLZTFMEINA-ZDUSSCGKSA-N
XLogP2.25
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-(1H-indol-2-ylmethyl)propanedioate
CID 132519173
N-[2-(1H-indol-2-yl)ethyl]acetamide
CID 10465460
2-amino-N-[3-(1H-indol-2-yl)propyl]butanamide
CID 67236347
2-(1H-indol-2-yl)-N-methoxyethanamine
CID 154141059
methyl (2R)-3-(1H-indol-2-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 177422930
1-[2-(1H-indol-2-yl)ethyl]-3-propan-2-ylurea
CID 75385727
3-[2-(1H-indol-2-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 122065768
3-(1H-indol-2-yl)-2-methylpropanoic acid
CID 22476899
methyl (2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3-(1H-indol-2-yl)propanoate
CID 135020887
4-(1H-indol-2-yl)butan-2-one
CID 10954278
1-(1H-indol-2-yl)butan-2-amine
CID 54026892
1-(1H-indol-2-yl)-2-(iodoamino)-4-methylpentan-3-one
CID 176556183

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate?
The IUPAC name of methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate (CID 124625235) is methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate.
What is the SMILES notation for methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate?
The canonical SMILES for methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate is CC[C@H](NCCc1cc2ccccc2[nH]1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate?
The InChIKey is PLVVJLZTFMEINA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-13(15(18)19-2)16-9-8-12-10-11-6-4-5-7-14(11)17-12/h4-7,10,13,16-17H,3,8-9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate?
methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate has a molecular weight of 260.34 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(1H-indol-2-yl)ethylamino]butanoate is sourced from PubChem (CID 124625235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).