1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide

C30H38ClN3O3 — CID 58967979

IUPAC1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCC(C)C)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12
InChIInChI=1S/C30H38ClN3O3/c1-20(2)18-32-30(35)25-19-33(29-24(25)8-6-11-28(29)36-3)14-7-15-34-21-12-13-22(34)17-23(16-21)37-27-10-5-4-9-26(27)31/h4-6,8-11,19-23H,7,12-18H2,1-3H3,(H,32,35)
InChIKeyCWDTXOUEIGHBSA-UHFFFAOYSA-N
MW524.11 g/mol
LogP6.15
Rot. Bonds10

About 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide

1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide (PubChem CID 58967979) has the molecular formula C30H38ClN3O3 and a molecular weight of 524.11 g/mol. Its IUPAC name is 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide
PubChem CID58967979
Molecular FormulaC30H38ClN3O3
Molecular Weight524.11 g/mol
Exact Mass523.26
IUPAC Name1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCC(C)C)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12
InChIInChI=1S/C30H38ClN3O3/c1-20(2)18-32-30(35)25-19-33(29-24(25)8-6-11-28(29)36-3)14-7-15-34-21-12-13-22(34)17-23(16-21)37-27-10-5-4-9-26(27)31/h4-6,8-11,19-23H,7,12-18H2,1-3H3,(H,32,35)
InChIKeyCWDTXOUEIGHBSA-UHFFFAOYSA-N
XLogP6.15
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.11
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide?
The IUPAC name of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide (CID 58967979) is 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide?
The canonical SMILES for 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide is COc1cccc2c(C(=O)NCC(C)C)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12.
What is the InChIKey of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide?
The InChIKey is CWDTXOUEIGHBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN3O3/c1-20(2)18-32-30(35)25-19-33(29-24(25)8-6-11-28(29)36-3)14-7-15-34-21-12-13-22(34)17-23(16-21)37-27-10-5-4-9-26(27)31/h4-6,8-11,19-23H,7,12-18H2,1-3H3,(H,32,35).
What are the key properties of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide?
1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide has a molecular weight of 524.11 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-(2-methylpropyl)indole-3-carboxamide is sourced from PubChem (CID 58967979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).