ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate

C24H27N3O3 — CID 118481762

IUPACethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN2CCCC12
InChIInChI=1S/C24H27N3O3/c1-2-30-24(29)17-5-6-19-18(14-17)23-20-4-3-12-26(20)13-9-21(23)27(19)15-22(28)16-7-10-25-11-8-16/h5-8,10-11,14,20,22,28H,2-4,9,12-13,15H2,1H3
InChIKeyYMYOQQGQMBSDDO-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.64
Rot. Bonds5

About ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate

ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate (PubChem CID 118481762) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate
PubChem CID118481762
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Nameethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN2CCCC12
InChIInChI=1S/C24H27N3O3/c1-2-30-24(29)17-5-6-19-18(14-17)23-20-4-3-12-26(20)13-9-21(23)27(19)15-22(28)16-7-10-25-11-8-16/h5-8,10-11,14,20,22,28H,2-4,9,12-13,15H2,1H3
InChIKeyYMYOQQGQMBSDDO-UHFFFAOYSA-N
XLogP3.64
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate?
The IUPAC name of ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate (CID 118481762) is ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate.
What is the SMILES notation for ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate?
The canonical SMILES for ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate is CCOC(=O)c1ccc2c(c1)c1c(n2CC(O)c2ccncc2)CCN2CCCC12.
What is the InChIKey of ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate?
The InChIKey is YMYOQQGQMBSDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-30-24(29)17-5-6-19-18(14-17)23-20-4-3-12-26(20)13-9-21(23)27(19)15-22(28)16-7-10-25-11-8-16/h5-8,10-11,14,20,22,28H,2-4,9,12-13,15H2,1H3.
What are the key properties of ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate?
ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate has a molecular weight of 405.50 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2-hydroxy-2-pyridin-4-ylethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole-10-carboxylate is sourced from PubChem (CID 118481762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).