N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide

C33H35ClFN3O3 — CID 58967737

IUPACN-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C33H35ClFN3O3/c1-40-31-8-3-7-29-30(33(39)36-20-22-5-2-6-23(34)17-22)21-37(32(29)31)15-4-16-38-25-11-12-26(38)19-28(18-25)41-27-13-9-24(35)10-14-27/h2-3,5-10,13-14,17,21,25-26,28H,4,11-12,15-16,18-20H2,1H3,(H,36,39)
InChIKeyXIIVZMPFFUUZJR-UHFFFAOYSA-N
MW576.11 g/mol
LogP6.84
Rot. Bonds10

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

N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967737) has the molecular formula C33H35ClFN3O3 and a molecular weight of 576.11 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
PubChem CID58967737
Molecular FormulaC33H35ClFN3O3
Molecular Weight576.11 g/mol
Exact Mass575.24
IUPAC NameN-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12
InChIInChI=1S/C33H35ClFN3O3/c1-40-31-8-3-7-29-30(33(39)36-20-22-5-2-6-23(34)17-22)21-37(32(29)31)15-4-16-38-25-11-12-26(38)19-28(18-25)41-27-13-9-24(35)10-14-27/h2-3,5-10,13-14,17,21,25-26,28H,4,11-12,15-16,18-20H2,1H3,(H,36,39)
InChIKeyXIIVZMPFFUUZJR-UHFFFAOYSA-N
XLogP6.84
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.11
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide (CID 58967737) is N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3C4CCC3CC(Oc3ccc(F)cc3)C4)c12.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
The InChIKey is XIIVZMPFFUUZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClFN3O3/c1-40-31-8-3-7-29-30(33(39)36-20-22-5-2-6-23(34)17-22)21-37(32(29)31)15-4-16-38-25-11-12-26(38)19-28(18-25)41-27-13-9-24(35)10-14-27/h2-3,5-10,13-14,17,21,25-26,28H,4,11-12,15-16,18-20H2,1H3,(H,36,39).
What are the key properties of N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide has a molecular weight of 576.11 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).