(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate

C13H12NO2- — CID 86306921

IUPAC(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
SMILESO=C([O-])[C@H]1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-4,8,14H,5-7H2,(H,15,16)/p-1/t8-/m0/s1
InChIKeyVSIDDKKWZMIYEV-QMMMGPOBSA-M
MW214.24 g/mol
LogP1.02
Rot. Bonds1

About (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate

(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate (PubChem CID 86306921) has the molecular formula C13H12NO2- and a molecular weight of 214.24 g/mol. Its IUPAC name is (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate.

Molecular Properties

Compound Name(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
PubChem CID86306921
Molecular FormulaC13H12NO2-
Molecular Weight214.24 g/mol
Exact Mass214.09
IUPAC Name(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
SMILESO=C([O-])[C@H]1CCc2c([nH]c3ccccc23)C1
InChIInChI=1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-4,8,14H,5-7H2,(H,15,16)/p-1/t8-/m0/s1
InChIKeyVSIDDKKWZMIYEV-QMMMGPOBSA-M
XLogP1.02
TPSA55.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.02
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

methyl 2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
CID 12762686
2,3,4,9-tetrahydro-1H-carbazol-2-ylcarbamic acid
CID 20529231
N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)acetamide
CID 20529236
2-methyl-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)propanamide
CID 84581853
2-hydroxy-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)benzamide
CID 84580106
2-chloro-N-(2,3,4,9-tetrahydro-1H-carbazol-2-yl)benzamide
CID 84579227
N-(2,3,4,9-tetrahydro-1H-carbazol-2-ylmethylidene)hydroxylamine
CID 174537778
methyl 1,2,3,4-tetrahydrocyclopenta[b]indole-2-carboxylate
CID 102568781
pyrrolidin-1-yl(2,3,4,9-tetrahydro-1H-carbazol-3-yl)methanone
CID 113203529
N-(diaminomethylidene)-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 59626250
(3R)-N'-methyl-2,3,4,9-tetrahydro-1H-carbazole-3-carbohydrazide
CID 162349920
N,N-diethyl-2,3,4,9-tetrahydro-1H-carbazole-3-carboxamide
CID 69179589

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
The IUPAC name of (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate (CID 86306921) is (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate.
What is the SMILES notation for (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
The canonical SMILES for (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate is O=C([O-])[C@H]1CCc2c([nH]c3ccccc23)C1.
What is the InChIKey of (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
The InChIKey is VSIDDKKWZMIYEV-QMMMGPOBSA-M. The full InChI is InChI=1S/C13H13NO2/c15-13(16)8-5-6-10-9-3-1-2-4-11(9)14-12(10)7-8/h1-4,8,14H,5-7H2,(H,15,16)/p-1/t8-/m0/s1.
What are the key properties of (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
(2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate is sourced from PubChem (CID 86306921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).