pentan-3-yl cyclohepta[f]indole-5-carboxylate

C19H19NO2 — CID 141129009

IUPACpentan-3-yl cyclohepta[f]indole-5-carboxylate
SMILESCCC(CC)OC(=O)c1ccccc2cc3nccc3cc12
InChIInChI=1S/C19H19NO2/c1-3-15(4-2)22-19(21)16-8-6-5-7-13-12-18-14(9-10-20-18)11-17(13)16/h5-12,15H,3-4H2,1-2H3
InChIKeyZCPXTSKPUMICDN-UHFFFAOYSA-N
MW293.37 g/mol
LogP4.73
Rot. Bonds4

About pentan-3-yl cyclohepta[f]indole-5-carboxylate

pentan-3-yl cyclohepta[f]indole-5-carboxylate (PubChem CID 141129009) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is pentan-3-yl cyclohepta[f]indole-5-carboxylate.

Molecular Properties

Compound Namepentan-3-yl cyclohepta[f]indole-5-carboxylate
PubChem CID141129009
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Namepentan-3-yl cyclohepta[f]indole-5-carboxylate
SMILESCCC(CC)OC(=O)c1ccccc2cc3nccc3cc12
InChIInChI=1S/C19H19NO2/c1-3-15(4-2)22-19(21)16-8-6-5-7-13-12-18-14(9-10-20-18)11-17(13)16/h5-12,15H,3-4H2,1-2H3
InChIKeyZCPXTSKPUMICDN-UHFFFAOYSA-N
XLogP4.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl cyclohepta[f]indole-5-carboxylate?
The IUPAC name of pentan-3-yl cyclohepta[f]indole-5-carboxylate (CID 141129009) is pentan-3-yl cyclohepta[f]indole-5-carboxylate.
What is the SMILES notation for pentan-3-yl cyclohepta[f]indole-5-carboxylate?
The canonical SMILES for pentan-3-yl cyclohepta[f]indole-5-carboxylate is CCC(CC)OC(=O)c1ccccc2cc3nccc3cc12.
What is the InChIKey of pentan-3-yl cyclohepta[f]indole-5-carboxylate?
The InChIKey is ZCPXTSKPUMICDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2/c1-3-15(4-2)22-19(21)16-8-6-5-7-13-12-18-14(9-10-20-18)11-17(13)16/h5-12,15H,3-4H2,1-2H3.
What are the key properties of pentan-3-yl cyclohepta[f]indole-5-carboxylate?
pentan-3-yl cyclohepta[f]indole-5-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl cyclohepta[f]indole-5-carboxylate is sourced from PubChem (CID 141129009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).