ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate

C18H21ClN2O2 — CID 58450012

IUPACethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate
SMILESCCOC(=O)Cn1c2c(c3cc(Cl)ccc31)CC1CCCN1C2
InChIInChI=1S/C18H21ClN2O2/c1-2-23-18(22)11-21-16-6-5-12(19)8-14(16)15-9-13-4-3-7-20(13)10-17(15)21/h5-6,8,13H,2-4,7,9-11H2,1H3
InChIKeyGYVZLGZVOJCFTN-UHFFFAOYSA-N
MW332.83 g/mol
LogP3.38
Rot. Bonds3

About ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate

ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate (PubChem CID 58450012) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate
PubChem CID58450012
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Nameethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate
SMILESCCOC(=O)Cn1c2c(c3cc(Cl)ccc31)CC1CCCN1C2
InChIInChI=1S/C18H21ClN2O2/c1-2-23-18(22)11-21-16-6-5-12(19)8-14(16)15-9-13-4-3-7-20(13)10-17(15)21/h5-6,8,13H,2-4,7,9-11H2,1H3
InChIKeyGYVZLGZVOJCFTN-UHFFFAOYSA-N
XLogP3.38
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate?
The IUPAC name of ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate (CID 58450012) is ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate.
What is the SMILES notation for ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate?
The canonical SMILES for ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate is CCOC(=O)Cn1c2c(c3cc(Cl)ccc31)CC1CCCN1C2.
What is the InChIKey of ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate?
The InChIKey is GYVZLGZVOJCFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-2-23-18(22)11-21-16-6-5-12(19)8-14(16)15-9-13-4-3-7-20(13)10-17(15)21/h5-6,8,13H,2-4,7,9-11H2,1H3.
What are the key properties of ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate?
ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate has a molecular weight of 332.83 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-1,2,3,3a,4,10-hexahydroindolizino[6,7-b]indol-9-yl)acetate is sourced from PubChem (CID 58450012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).