methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate

C14H14ClNO2 — CID 21452693

IUPACmethyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
SMILESCOC(=O)C1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C14H14ClNO2/c1-18-14(17)8-2-4-10-11-7-9(15)3-5-12(11)16-13(10)6-8/h3,5,7-8,16H,2,4,6H2,1H3
InChIKeyPSMOQNQYSZVIBJ-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.10
Rot. Bonds1

About methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate

methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate (PubChem CID 21452693) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
PubChem CID21452693
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Namemethyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate
SMILESCOC(=O)C1CCc2c([nH]c3ccc(Cl)cc23)C1
InChIInChI=1S/C14H14ClNO2/c1-18-14(17)8-2-4-10-11-7-9(15)3-5-12(11)16-13(10)6-8/h3,5,7-8,16H,2,4,6H2,1H3
InChIKeyPSMOQNQYSZVIBJ-UHFFFAOYSA-N
XLogP3.10
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
The IUPAC name of methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate (CID 21452693) is methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
The canonical SMILES for methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate is COC(=O)C1CCc2c([nH]c3ccc(Cl)cc23)C1.
What is the InChIKey of methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
The InChIKey is PSMOQNQYSZVIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-18-14(17)8-2-4-10-11-7-9(15)3-5-12(11)16-13(10)6-8/h3,5,7-8,16H,2,4,6H2,1H3.
What are the key properties of methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate?
methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate has a molecular weight of 263.72 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-2-carboxylate is sourced from PubChem (CID 21452693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).