ethyl (3S)-3-(1H-indol-2-yl)butanoate

C14H17NO2 — CID 98010811

IUPACethyl (3S)-3-(1H-indol-2-yl)butanoate
SMILESCCOC(=O)C[C@H](C)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)8-10(2)13-9-11-6-4-5-7-12(11)15-13/h4-7,9-10,15H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyNAHVZPBZTQOVMW-JTQLQIEISA-N
MW231.29 g/mol
LogP3.22
Rot. Bonds4

About ethyl (3S)-3-(1H-indol-2-yl)butanoate

ethyl (3S)-3-(1H-indol-2-yl)butanoate (PubChem CID 98010811) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl (3S)-3-(1H-indol-2-yl)butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(1H-indol-2-yl)butanoate
PubChem CID98010811
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl (3S)-3-(1H-indol-2-yl)butanoate
SMILESCCOC(=O)C[C@H](C)c1cc2ccccc2[nH]1
InChIInChI=1S/C14H17NO2/c1-3-17-14(16)8-10(2)13-9-11-6-4-5-7-12(11)15-13/h4-7,9-10,15H,3,8H2,1-2H3/t10-/m0/s1
InChIKeyNAHVZPBZTQOVMW-JTQLQIEISA-N
XLogP3.22
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
(3R)-3-(1H-indol-2-yl)-1-phenylbutan-1-one
CID 102472553
methyl (3S)-3-(1H-indol-2-yl)-3-phenylpropanoate
CID 102574001
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
ethane;ethyl 1H-indole-2-carboxylate
CID 91376411
1-(1H-indol-2-yl)-2-methylpropan-1-ol
CID 91442586
diethyl 3-methyl-2-(4-oxo-1H-quinolin-2-yl)pentanedioate
CID 10617502
1-O-[(S)-acetamido(1H-indol-2-yl)methyl] 3-O-ethyl (2S)-2-ethylpropanedioate
CID 86328534
2-chloro-2-(1H-indol-2-yl)acetamide
CID 173051897
(3S)-3-(1H-indol-2-yl)-1,3-diphenylpropan-1-one
CID 50901499
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-(1H-indol-2-yl)-3-phenylpropanoic acid)
CID 162247265
sodium;ethyl 2-(1H-indol-2-yl)propanoate;ethyl 2-(5-nitro-1H-indol-2-yl)propanoate;methane;oxido nitrite
CID 160883044

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(1H-indol-2-yl)butanoate?
The IUPAC name of ethyl (3S)-3-(1H-indol-2-yl)butanoate (CID 98010811) is ethyl (3S)-3-(1H-indol-2-yl)butanoate.
What is the SMILES notation for ethyl (3S)-3-(1H-indol-2-yl)butanoate?
The canonical SMILES for ethyl (3S)-3-(1H-indol-2-yl)butanoate is CCOC(=O)C[C@H](C)c1cc2ccccc2[nH]1.
What is the InChIKey of ethyl (3S)-3-(1H-indol-2-yl)butanoate?
The InChIKey is NAHVZPBZTQOVMW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-17-14(16)8-10(2)13-9-11-6-4-5-7-12(11)15-13/h4-7,9-10,15H,3,8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-(1H-indol-2-yl)butanoate?
ethyl (3S)-3-(1H-indol-2-yl)butanoate has a molecular weight of 231.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(1H-indol-2-yl)butanoate is sourced from PubChem (CID 98010811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).