methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C14H14ClNO2 — CID 69163310

IUPACmethyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C14H14ClNO2/c1-18-14(17)8-6-10-9-4-2-3-5-12(9)16-13(10)11(15)7-8/h6-7,16H,2-5H2,1H3
InChIKeyVNVMOERVFJORFJ-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.49
Rot. Bonds1

About methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 69163310) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID69163310
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Namemethyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C14H14ClNO2/c1-18-14(17)8-6-10-9-4-2-3-5-12(9)16-13(10)11(15)7-8/h6-7,16H,2-5H2,1H3
InChIKeyVNVMOERVFJORFJ-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
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 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 69163310) is methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is COC(=O)c1cc(Cl)c2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is VNVMOERVFJORFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-18-14(17)8-6-10-9-4-2-3-5-12(9)16-13(10)11(15)7-8/h6-7,16H,2-5H2,1H3.
What are the key properties of methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 263.72 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-chloro-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 69163310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).