1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C35H37ClFN3O3 — CID 58968012

IUPAC1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3cccc(Cl)c3)C4)c12
InChIInChI=1S/C35H37ClFN3O3/c1-43-33-11-4-10-30-31(35(42)38-21-23-6-2-9-27(37)16-23)22-39(34(30)33)14-5-15-40-28-12-13-29(40)18-24(17-28)19-32(41)25-7-3-8-26(36)20-25/h2-4,6-11,16,20,22,24,28-29H,5,12-15,17-19,21H2,1H3,(H,38,42)/t24?,28-,29+
InChIKeyGROGZNBPOMHIQD-OIZMSHKYSA-N
MW602.15 g/mol
LogP7.28
Rot. Bonds11

About 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58968012) has the molecular formula C35H37ClFN3O3 and a molecular weight of 602.15 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58968012
Molecular FormulaC35H37ClFN3O3
Molecular Weight602.15 g/mol
Exact Mass601.25
IUPAC Name1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3cccc(Cl)c3)C4)c12
InChIInChI=1S/C35H37ClFN3O3/c1-43-33-11-4-10-30-31(35(42)38-21-23-6-2-9-27(37)16-23)22-39(34(30)33)14-5-15-40-28-12-13-29(40)18-24(17-28)19-32(41)25-7-3-8-26(36)20-25/h2-4,6-11,16,20,22,24,28-29H,5,12-15,17-19,21H2,1H3,(H,38,42)/t24?,28-,29+
InChIKeyGROGZNBPOMHIQD-OIZMSHKYSA-N
XLogP7.28
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.15
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58968012) is 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3cccc(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is GROGZNBPOMHIQD-OIZMSHKYSA-N. The full InChI is InChI=1S/C35H37ClFN3O3/c1-43-33-11-4-10-30-31(35(42)38-21-23-6-2-9-27(37)16-23)22-39(34(30)33)14-5-15-40-28-12-13-29(40)18-24(17-28)19-32(41)25-7-3-8-26(36)20-25/h2-4,6-11,16,20,22,24,28-29H,5,12-15,17-19,21H2,1H3,(H,38,42)/t24?,28-,29+.
What are the key properties of 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 602.15 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58968012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).