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

C28H34FN3O — CID 73296597

IUPAC7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1cc(F)c2c(c1)c1c(n2CC(C)(OCC2CCC2)c2cccnc2)CCN2CCCC12
InChIInChI=1S/C28H34FN3O/c1-19-14-22-26-24-9-5-12-31(24)13-10-25(26)32(27(22)23(29)15-19)18-28(2,21-8-4-11-30-16-21)33-17-20-6-3-7-20/h4,8,11,14-16,20,24H,3,5-7,9-10,12-13,17-18H2,1-2H3
InChIKeyABALYWXVCXUXCA-UHFFFAOYSA-N
MW447.60 g/mol
LogP5.91
Rot. Bonds6

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

7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (PubChem CID 73296597) has the molecular formula C28H34FN3O and a molecular weight of 447.60 g/mol. Its IUPAC name is 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.

Molecular Properties

Compound Name7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
PubChem CID73296597
Molecular FormulaC28H34FN3O
Molecular Weight447.60 g/mol
Exact Mass447.27
IUPAC Name7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole
SMILESCc1cc(F)c2c(c1)c1c(n2CC(C)(OCC2CCC2)c2cccnc2)CCN2CCCC12
InChIInChI=1S/C28H34FN3O/c1-19-14-22-26-24-9-5-12-31(24)13-10-25(26)32(27(22)23(29)15-19)18-28(2,21-8-4-11-30-16-21)33-17-20-6-3-7-20/h4,8,11,14-16,20,24H,3,5-7,9-10,12-13,17-18H2,1-2H3
InChIKeyABALYWXVCXUXCA-UHFFFAOYSA-N
XLogP5.91
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.91
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-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The IUPAC name of 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole (CID 73296597) is 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole.
What is the SMILES notation for 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The canonical SMILES for 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is Cc1cc(F)c2c(c1)c1c(n2CC(C)(OCC2CCC2)c2cccnc2)CCN2CCCC12.
What is the InChIKey of 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
The InChIKey is ABALYWXVCXUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O/c1-19-14-22-26-24-9-5-12-31(24)13-10-25(26)32(27(22)23(29)15-19)18-28(2,21-8-4-11-30-16-21)33-17-20-6-3-7-20/h4,8,11,14-16,20,24H,3,5-7,9-10,12-13,17-18H2,1-2H3.
What are the key properties of 7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole?
7-[2-(cyclobutylmethoxy)-2-pyridin-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole has a molecular weight of 447.60 g/mol, XLogP of 5.91, 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-3-ylpropyl]-8-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indole is sourced from PubChem (CID 73296597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).