(2S)-2-(1-ethylindol-3-yl)butanedioic acid

C14H15NO4 — CID 1096245

IUPAC(2S)-2-(1-ethylindol-3-yl)butanedioic acid
SMILESCCn1cc([C@H](CC(=O)O)C(=O)O)c2ccccc21
InChIInChI=1S/C14H15NO4/c1-2-15-8-11(9-5-3-4-6-12(9)15)10(14(18)19)7-13(16)17/h3-6,8,10H,2,7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeySNMNMVFPEMUKPS-JTQLQIEISA-N
MW261.28 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-(1-ethylindol-3-yl)butanedioic acid

(2S)-2-(1-ethylindol-3-yl)butanedioic acid (PubChem CID 1096245) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-2-(1-ethylindol-3-yl)butanedioic acid.

Molecular Properties

Compound Name(2S)-2-(1-ethylindol-3-yl)butanedioic acid
PubChem CID1096245
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name(2S)-2-(1-ethylindol-3-yl)butanedioic acid
SMILESCCn1cc([C@H](CC(=O)O)C(=O)O)c2ccccc21
InChIInChI=1S/C14H15NO4/c1-2-15-8-11(9-5-3-4-6-12(9)15)10(14(18)19)7-13(16)17/h3-6,8,10H,2,7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeySNMNMVFPEMUKPS-JTQLQIEISA-N
XLogP2.30
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1-benzylindol-3-yl)butanedioic acid
CID 802057
2-(1-ethylindol-3-yl)propanedioyl dichloride
CID 156786457
2-[1-(3-bromopropyl)indol-3-yl]butanoic acid
CID 175765301
(1S)-1-(1-ethylindol-3-yl)-N-methylethanamine
CID 124705704
acetic acid;1-ethylindol-3-ol
CID 71405602
(2R)-2-[[2-(1-ethylindol-3-yl)acetyl]amino]propanoic acid
CID 119244285
3-hydroxy-3-(1-methylindol-3-yl)propanoic acid
CID 130117642
2-(2-ethoxyphenyl)butanedioic acid
CID 112508431
3-[[2-(1-ethylindol-3-yl)acetyl]amino]-2-methyl-3-phenylpropanoic acid
CID 119218961
3-[(1-ethylindol-3-yl)methyl-methylamino]-2-methylpropanoic acid
CID 65067537
2-(1-ethylindol-3-yl)sulfanyl-N-phenylacetamide
CID 3325904
2-(1H-indol-3-yl)butanedioic acid
CID 588708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-ethylindol-3-yl)butanedioic acid?
The IUPAC name of (2S)-2-(1-ethylindol-3-yl)butanedioic acid (CID 1096245) is (2S)-2-(1-ethylindol-3-yl)butanedioic acid.
What is the SMILES notation for (2S)-2-(1-ethylindol-3-yl)butanedioic acid?
The canonical SMILES for (2S)-2-(1-ethylindol-3-yl)butanedioic acid is CCn1cc([C@H](CC(=O)O)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-(1-ethylindol-3-yl)butanedioic acid?
The InChIKey is SNMNMVFPEMUKPS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-15-8-11(9-5-3-4-6-12(9)15)10(14(18)19)7-13(16)17/h3-6,8,10H,2,7H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-(1-ethylindol-3-yl)butanedioic acid?
(2S)-2-(1-ethylindol-3-yl)butanedioic acid has a molecular weight of 261.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-ethylindol-3-yl)butanedioic acid is sourced from PubChem (CID 1096245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).