ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C24H33N3O2 — CID 143849916

IUPACethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCC.CCc1nccn1CCCn1c2c(c3cc(C(=O)OC)ccc31)CCCC2
InChIInChI=1S/C22H27N3O2.C2H6/c1-3-21-23-11-14-24(21)12-6-13-25-19-8-5-4-7-17(19)18-15-16(22(26)27-2)9-10-20(18)25;1-2/h9-11,14-15H,3-8,12-13H2,1-2H3;1-2H3
InChIKeyKVQZAHOQMMHHBY-UHFFFAOYSA-N
MW395.55 g/mol
LogP5.18
Rot. Bonds6

About ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 143849916) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Nameethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID143849916
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Nameethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCC.CCc1nccn1CCCn1c2c(c3cc(C(=O)OC)ccc31)CCCC2
InChIInChI=1S/C22H27N3O2.C2H6/c1-3-21-23-11-14-24(21)12-6-13-25-19-8-5-4-7-17(19)18-15-16(22(26)27-2)9-10-20(18)25;1-2/h9-11,14-15H,3-8,12-13H2,1-2H3;1-2H3
InChIKeyKVQZAHOQMMHHBY-UHFFFAOYSA-N
XLogP5.18
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 143849916) is ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is CC.CCc1nccn1CCCn1c2c(c3cc(C(=O)OC)ccc31)CCCC2.
What is the InChIKey of ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is KVQZAHOQMMHHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2.C2H6/c1-3-21-23-11-14-24(21)12-6-13-25-19-8-5-4-7-17(19)18-15-16(22(26)27-2)9-10-20(18)25;1-2/h9-11,14-15H,3-8,12-13H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 395.55 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 9-[3-(2-ethylimidazol-1-yl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 143849916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).