3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid

C22H21NO2 — CID 54558779

IUPAC3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc2c(ccn2C2CCCc3ccccc32)c1
InChIInChI=1S/C22H21NO2/c1-15(13-22(24)25)17-9-10-20-18(14-17)11-12-23(20)21-8-4-6-16-5-2-3-7-19(16)21/h2-3,5,7,9-14,21H,4,6,8H2,1H3,(H,24,25)
InChIKeyZPBFDEYIKRRTDJ-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.05
Rot. Bonds3

About 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid

3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid (PubChem CID 54558779) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid.

Molecular Properties

Compound Name3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid
PubChem CID54558779
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc2c(ccn2C2CCCc3ccccc32)c1
InChIInChI=1S/C22H21NO2/c1-15(13-22(24)25)17-9-10-20-18(14-17)11-12-23(20)21-8-4-6-16-5-2-3-7-19(16)21/h2-3,5,7,9-14,21H,4,6,8H2,1H3,(H,24,25)
InChIKeyZPBFDEYIKRRTDJ-UHFFFAOYSA-N
XLogP5.05
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1H-inden-1-yl)indole
CID 139228300
1-(1,2,3,4-tetrahydronaphthalen-1-yl)imidazole-2-carboxamide
CID 173080411
1-(1,2,3,4-tetrahydronaphthalen-1-yl)azetidine-3-carboxylic acid
CID 65072102
(3R)-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 124778185
5-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 168690355
3-methyl-1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxylic acid
CID 102786845
1-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904120
2,5-dimethyl-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrole
CID 94161380
5-(2-methylphenyl)-1-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]imidazole-4-carboxylic acid
CID 68663402
N-phenyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 915645
N-phenyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 3756805
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]naphthalene-2-carboxamide
CID 7688440

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid?
The IUPAC name of 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid (CID 54558779) is 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid.
What is the SMILES notation for 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid?
The canonical SMILES for 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid is CC(=CC(=O)O)c1ccc2c(ccn2C2CCCc3ccccc32)c1.
What is the InChIKey of 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid?
The InChIKey is ZPBFDEYIKRRTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-15(13-22(24)25)17-9-10-20-18(14-17)11-12-23(20)21-8-4-6-16-5-2-3-7-19(16)21/h2-3,5,7,9-14,21H,4,6,8H2,1H3,(H,24,25).
What are the key properties of 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid?
3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid has a molecular weight of 331.42 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,2,3,4-tetrahydronaphthalen-1-yl)indol-5-yl]but-2-enoic acid is sourced from PubChem (CID 54558779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).