[(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate

C21H21NO2 — CID 135035621

IUPAC[(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1Cc2c([nH]c3ccccc23)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-14(23)24-13-16-11-19-17-9-5-6-10-20(17)22-21(19)12-18(16)15-7-3-2-4-8-15/h2-10,16,18,22H,11-13H2,1H3/t16-,18+/m0/s1
InChIKeyJWUXSFLDJHFREJ-FUHWJXTLSA-N
MW319.40 g/mol
LogP4.23
Rot. Bonds3

About [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate

[(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate (PubChem CID 135035621) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate
PubChem CID135035621
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name[(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1Cc2c([nH]c3ccccc23)C[C@@H]1c1ccccc1
InChIInChI=1S/C21H21NO2/c1-14(23)24-13-16-11-19-17-9-5-6-10-20(17)22-21(19)12-18(16)15-7-3-2-4-8-15/h2-10,16,18,22H,11-13H2,1H3/t16-,18+/m0/s1
InChIKeyJWUXSFLDJHFREJ-FUHWJXTLSA-N
XLogP4.23
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,7-diphenyl-6,7,8,9-tetrahydro-5H-carbazole-2-carboxylic acid
CID 10316895
ethyl 2-[(2S)-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl]acetate
CID 11470561
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
methyl N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)carbamate
CID 84581597
2-ethyl-1,2,3,4-tetrahydrocyclopenta[b]indole
CID 89161688
[(1S,2R)-2-phenylcyclopropyl]methyl benzoate
CID 135011727
(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxamide
CID 15573652
(2S,3aR)-2,3,3a,4,9,10-hexahydro-1H-indolizino[6,7-b]indole-2-carboxylic acid
CID 97297670
N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide
CID 20529236
methyl (3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate;dihydrochloride
CID 156599856
methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 13375570

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate?
The IUPAC name of [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate (CID 135035621) is [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate.
What is the SMILES notation for [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate?
The canonical SMILES for [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate is CC(=O)OC[C@@H]1Cc2c([nH]c3ccccc23)C[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate?
The InChIKey is JWUXSFLDJHFREJ-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H21NO2/c1-14(23)24-13-16-11-19-17-9-5-6-10-20(17)22-21(19)12-18(16)15-7-3-2-4-8-15/h2-10,16,18,22H,11-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate?
[(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate has a molecular weight of 319.40 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-phenyl-2,3,4,9-tetrahydro-1H-carbazol-3-yl]methyl acetate is sourced from PubChem (CID 135035621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).