9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid

C22H23NO3 — CID 66679594

IUPAC9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2c1c1ccccc1n2CCOCc1ccccc1
InChIInChI=1S/C22H23NO3/c24-22(25)18-10-6-12-20-21(18)17-9-4-5-11-19(17)23(20)13-14-26-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12-15H2,(H,24,25)
InChIKeyOSSQCNOHUAHLFT-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.36
Rot. Bonds6

About 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid

9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid (PubChem CID 66679594) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid.

Molecular Properties

Compound Name9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
PubChem CID66679594
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
SMILESO=C(O)C1CCCc2c1c1ccccc1n2CCOCc1ccccc1
InChIInChI=1S/C22H23NO3/c24-22(25)18-10-6-12-20-21(18)17-9-4-5-11-19(17)23(20)13-14-26-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12-15H2,(H,24,25)
InChIKeyOSSQCNOHUAHLFT-UHFFFAOYSA-N
XLogP4.36
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-9-methyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 129405918
[9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazol-4-yl]-piperidin-1-ylmethanone
CID 57392496
ethane;1-(9-ethyl-1,2,3,4-tetrahydrocarbazol-4-yl)ethanone
CID 91537262
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584
2-[(4S)-4-(diethylcarbamoyl)-1,2,3,4-tetrahydrocarbazol-9-yl]ethyl thiohypofluorite;methoxymethane
CID 145093366
(3R)-1-[2-(2-carbazol-9-ylethoxy)ethyl]piperidine-3-carboxylic acid
CID 11079073
1-(2-phenylmethoxyethyl)-2,3,4,9-tetrahydro-1H-carbazole-4-carboxylic acid
CID 152756855
3-[2,3-dimethyl-1-(phenylmethoxymethyl)-1,4-dihydropyridazino[4,5-b]indol-5-yl]propanoic acid
CID 86718981
1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
CID 165018573
9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57397041
3-cyclohexyl-1-(2-phenylmethoxyethyl)-2-(2-phenylmethoxy-3-pyridinyl)indole
CID 141138365
benzyl 1-carbamoyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylate
CID 66679502

Frequently Asked Questions

What is the IUPAC name of 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The IUPAC name of 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid (CID 66679594) is 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid.
What is the SMILES notation for 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The canonical SMILES for 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid is O=C(O)C1CCCc2c1c1ccccc1n2CCOCc1ccccc1.
What is the InChIKey of 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
The InChIKey is OSSQCNOHUAHLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(25)18-10-6-12-20-21(18)17-9-4-5-11-19(17)23(20)13-14-26-15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12-15H2,(H,24,25).
What are the key properties of 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid?
9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid is sourced from PubChem (CID 66679594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).