benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate

C24H28N2O3 — CID 19789778

IUPACbenzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
SMILESCCOC1CCCN(C(=O)OCc2ccccc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H28N2O3/c1-2-28-22-13-8-15-26(24(27)29-17-18-9-4-3-5-10-18)16-14-20-19-11-6-7-12-21(19)25-23(20)22/h3-7,9-12,22,25H,2,8,13-17H2,1H3
InChIKeyCYXVKYDEHDMDIH-UHFFFAOYSA-N
MW392.50 g/mol
LogP5.22
Rot. Bonds4

About benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate

benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate (PubChem CID 19789778) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
PubChem CID19789778
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Namebenzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate
SMILESCCOC1CCCN(C(=O)OCc2ccccc2)CCc2c1[nH]c1ccccc21
InChIInChI=1S/C24H28N2O3/c1-2-28-22-13-8-15-26(24(27)29-17-18-9-4-3-5-10-18)16-14-20-19-11-6-7-12-21(19)25-23(20)22/h3-7,9-12,22,25H,2,8,13-17H2,1H3
InChIKeyCYXVKYDEHDMDIH-UHFFFAOYSA-N
XLogP5.22
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
The IUPAC name of benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate (CID 19789778) is benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate.
What is the SMILES notation for benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
The canonical SMILES for benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate is CCOC1CCCN(C(=O)OCc2ccccc2)CCc2c1[nH]c1ccccc21.
What is the InChIKey of benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
The InChIKey is CYXVKYDEHDMDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-2-28-22-13-8-15-26(24(27)29-17-18-9-4-3-5-10-18)16-14-20-19-11-6-7-12-21(19)25-23(20)22/h3-7,9-12,22,25H,2,8,13-17H2,1H3.
What are the key properties of benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate?
benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-ethoxy-2,4,5,6,7,8-hexahydro-1H-azonino[5,4-b]indole-3-carboxylate is sourced from PubChem (CID 19789778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).