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

C27H33N3O — CID 73331255

IUPAC7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1ccc2c(c1)c1c(n2CC(OCC2CCC2)c2ccncc2)CCN2CCCC12
InChIInChI=1S/C27H33N3O/c1-19-7-8-23-22(16-19)27-24-6-3-14-29(24)15-11-25(27)30(23)17-26(21-9-12-28-13-10-21)31-18-20-4-2-5-20/h7-10,12-13,16,20,24,26H,2-6,11,14-15,17-18H2,1H3
InChIKeyWFDRTHFQGFURHQ-UHFFFAOYSA-N
MW415.58 g/mol
LogP5.60
Rot. Bonds6

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

7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (PubChem CID 73331255) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.

Molecular Properties

Compound Name7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
PubChem CID73331255
Molecular FormulaC27H33N3O
Molecular Weight415.58 g/mol
Exact Mass415.26
IUPAC Name7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1ccc2c(c1)c1c(n2CC(OCC2CCC2)c2ccncc2)CCN2CCCC12
InChIInChI=1S/C27H33N3O/c1-19-7-8-23-22(16-19)27-24-6-3-14-29(24)15-11-25(27)30(23)17-26(21-9-12-28-13-10-21)31-18-20-4-2-5-20/h7-10,12-13,16,20,24,26H,2-6,11,14-15,17-18H2,1H3
InChIKeyWFDRTHFQGFURHQ-UHFFFAOYSA-N
XLogP5.60
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.58
LogP ≤ 55.60
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 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The IUPAC name of 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (CID 73331255) is 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.
What is the SMILES notation for 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The canonical SMILES for 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is Cc1ccc2c(c1)c1c(n2CC(OCC2CCC2)c2ccncc2)CCN2CCCC12.
What is the InChIKey of 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The InChIKey is WFDRTHFQGFURHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O/c1-19-7-8-23-22(16-19)27-24-6-3-14-29(24)15-11-25(27)30(23)17-26(21-9-12-28-13-10-21)31-18-20-4-2-5-20/h7-10,12-13,16,20,24,26H,2-6,11,14-15,17-18H2,1H3.
What are the key properties of 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole has a molecular weight of 415.58 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(cyclobutylmethoxy)-2-pyridin-4-ylethyl]-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is sourced from PubChem (CID 73331255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).