1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C34H38FN3O3 — CID 58967732

IUPAC1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C34H38FN3O3/c1-23-6-3-7-24(18-23)21-36-34(39)31-22-37(33-30(31)8-4-9-32(33)40-2)16-5-17-38-26-12-13-27(38)20-29(19-26)41-28-14-10-25(35)11-15-28/h3-4,6-11,14-15,18,22,26-27,29H,5,12-13,16-17,19-21H2,1-2H3,(H,36,39)
InChIKeyKHJHEGWBECCXLM-UHFFFAOYSA-N
MW555.69 g/mol
LogP6.49
Rot. Bonds10

About 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967732) has the molecular formula C34H38FN3O3 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967732
Molecular FormulaC34H38FN3O3
Molecular Weight555.69 g/mol
Exact Mass555.29
IUPAC Name1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C34H38FN3O3/c1-23-6-3-7-24(18-23)21-36-34(39)31-22-37(33-30(31)8-4-9-32(33)40-2)16-5-17-38-26-12-13-27(38)20-29(19-26)41-28-14-10-25(35)11-15-28/h3-4,6-11,14-15,18,22,26-27,29H,5,12-13,16-17,19-21H2,1-2H3,(H,36,39)
InChIKeyKHJHEGWBECCXLM-UHFFFAOYSA-N
XLogP6.49
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58967732) is 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12.
What is the InChIKey of 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is KHJHEGWBECCXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN3O3/c1-23-6-3-7-24(18-23)21-36-34(39)31-22-37(33-30(31)8-4-9-32(33)40-2)16-5-17-38-26-12-13-27(38)20-29(19-26)41-28-14-10-25(35)11-15-28/h3-4,6-11,14-15,18,22,26-27,29H,5,12-13,16-17,19-21H2,1-2H3,(H,36,39).
What are the key properties of 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 555.69 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).