ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate

C18H22ClNO2 — CID 84612169

IUPACethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
SMILESCCCn1c2c(c3cc(Cl)ccc31)CC(C(=O)OCC)CC2
InChIInChI=1S/C18H22ClNO2/c1-3-9-20-16-7-5-12(18(21)22-4-2)10-14(16)15-11-13(19)6-8-17(15)20/h6,8,11-12H,3-5,7,9-10H2,1-2H3
InChIKeyPKBDVGHSJMRWRZ-UHFFFAOYSA-N
MW319.83 g/mol
LogP4.37
Rot. Bonds4

About ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate

ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate (PubChem CID 84612169) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
PubChem CID84612169
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC Nameethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
SMILESCCCn1c2c(c3cc(Cl)ccc31)CC(C(=O)OCC)CC2
InChIInChI=1S/C18H22ClNO2/c1-3-9-20-16-7-5-12(18(21)22-4-2)10-14(16)15-11-13(19)6-8-17(15)20/h6,8,11-12H,3-5,7,9-10H2,1-2H3
InChIKeyPKBDVGHSJMRWRZ-UHFFFAOYSA-N
XLogP4.37
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6,9-dimethyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84612098
6-fluoro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carbohydrazide
CID 84613207
6,7-dichloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 84612177
methyl 6-chloro-9-propan-2-yl-1,2,3,4-tetrahydrocarbazole-3-carboxylate
CID 84613304
ethyl 7-chloro-1,2,3,4-tetrahydrodibenzofuran-3-carboxylate
CID 54530969
ethyl 1-(5-chloro-1-ethyl-3-methylindole-2-carbonyl)piperidine-4-carboxylate
CID 110498959
ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate
CID 58450012
9-ethyl-6-fluoro-1,2,3,4-tetrahydrocarbazole-3-carboxylic acid
CID 82121618
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
5-chloro-15-methyl-9-propyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraene
CID 143870028
ethyl 5-chloro-1-(cyclopropylmethyl)-3-phenylindole-2-carboxylate
CID 154106631
dicesium;benzyl 8-chloro-9-(2-ethoxy-2-oxoethyl)-1,2,3,4-tetrahydrocarbazole-3-carboxylate;carbonate
CID 159849785

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate (CID 84612169) is ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate is CCCn1c2c(c3cc(Cl)ccc31)CC(C(=O)OCC)CC2.
What is the InChIKey of ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
The InChIKey is PKBDVGHSJMRWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-3-9-20-16-7-5-12(18(21)22-4-2)10-14(16)15-11-13(19)6-8-17(15)20/h6,8,11-12H,3-5,7,9-10H2,1-2H3.
What are the key properties of ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate?
ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate has a molecular weight of 319.83 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-9-propyl-1,2,3,4-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 84612169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).