1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide

C35H36Cl2FN3O3 — CID 58967962

IUPAC1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-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)c3ccc(Cl)c(Cl)c3)C4)c12
InChIInChI=1S/C35H36Cl2FN3O3/c1-44-33-8-3-7-28-29(35(43)39-20-22-5-2-6-25(38)15-22)21-40(34(28)33)13-4-14-41-26-10-11-27(41)17-23(16-26)18-32(42)24-9-12-30(36)31(37)19-24/h2-3,5-9,12,15,19,21,23,26-27H,4,10-11,13-14,16-18,20H2,1H3,(H,39,43)/t23?,26-,27+
InChIKeyOXYHVSHTNSVXHF-NVCFSDIOSA-N
MW636.60 g/mol
LogP7.93
Rot. Bonds11

About 1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967962) has the molecular formula C35H36Cl2FN3O3 and a molecular weight of 636.60 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58967962
Molecular FormulaC35H36Cl2FN3O3
Molecular Weight636.60 g/mol
Exact Mass635.21
IUPAC Name1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-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)c3ccc(Cl)c(Cl)c3)C4)c12
InChIInChI=1S/C35H36Cl2FN3O3/c1-44-33-8-3-7-28-29(35(43)39-20-22-5-2-6-25(38)15-22)21-40(34(28)33)13-4-14-41-26-10-11-27(41)17-23(16-26)18-32(42)24-9-12-30(36)31(37)19-24/h2-3,5-9,12,15,19,21,23,26-27H,4,10-11,13-14,16-18,20H2,1H3,(H,39,43)/t23?,26-,27+
InChIKeyOXYHVSHTNSVXHF-NVCFSDIOSA-N
XLogP7.93
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967962) is 1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-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)c3ccc(Cl)c(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is OXYHVSHTNSVXHF-NVCFSDIOSA-N. The full InChI is InChI=1S/C35H36Cl2FN3O3/c1-44-33-8-3-7-28-29(35(43)39-20-22-5-2-6-25(38)15-22)21-40(34(28)33)13-4-14-41-26-10-11-27(41)17-23(16-26)18-32(42)24-9-12-30(36)31(37)19-24/h2-3,5-9,12,15,19,21,23,26-27H,4,10-11,13-14,16-18,20H2,1H3,(H,39,43)/t23?,26-,27+.
What are the key properties of 1-[3-[(1R,5S)-3-[2-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 636.60 g/mol, XLogP of 7.93, 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-(3,4-dichlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).