ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate

C18H23NO3 — CID 618798

IUPACethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate
SMILESC=CC(C)C1(O)CCC2CN(C(=O)OCC)c3cccc1c32
InChIInChI=1S/C18H23NO3/c1-4-12(3)18(21)10-9-13-11-19(17(20)22-5-2)15-8-6-7-14(18)16(13)15/h4,6-8,12-13,21H,1,5,9-11H2,2-3H3
InChIKeyNYAPVIMELRREHM-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.55
Rot. Bonds3

About ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate

ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate (PubChem CID 618798) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate
PubChem CID618798
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Nameethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate
SMILESC=CC(C)C1(O)CCC2CN(C(=O)OCC)c3cccc1c32
InChIInChI=1S/C18H23NO3/c1-4-12(3)18(21)10-9-13-11-19(17(20)22-5-2)15-8-6-7-14(18)16(13)15/h4,6-8,12-13,21H,1,5,9-11H2,2-3H3
InChIKeyNYAPVIMELRREHM-UHFFFAOYSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate?
The IUPAC name of ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate (CID 618798) is ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate.
What is the SMILES notation for ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate?
The canonical SMILES for ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate is C=CC(C)C1(O)CCC2CN(C(=O)OCC)c3cccc1c32.
What is the InChIKey of ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate?
The InChIKey is NYAPVIMELRREHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-4-12(3)18(21)10-9-13-11-19(17(20)22-5-2)15-8-6-7-14(18)16(13)15/h4,6-8,12-13,21H,1,5,9-11H2,2-3H3.
What are the key properties of ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate?
ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-but-3-en-2-yl-5-hydroxy-2,2a,3,4-tetrahydrobenzo[cd]indole-1-carboxylate is sourced from PubChem (CID 618798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).