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

C34H36ClFN4O3 — CID 58968487

IUPAC1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CN(CC(=O)c3cccc(Cl)c3)C4)c12
InChIInChI=1S/C34H36ClFN4O3/c1-43-32-11-4-10-29-30(34(42)37-18-23-6-2-9-26(36)16-23)21-39(33(29)32)14-5-15-40-27-12-13-28(40)20-38(19-27)22-31(41)24-7-3-8-25(35)17-24/h2-4,6-11,16-17,21,27-28H,5,12-15,18-20,22H2,1H3,(H,37,42)
InChIKeyXWFBRJVANFZGCB-UHFFFAOYSA-N
MW603.14 g/mol
LogP5.79
Rot. Bonds11

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

1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58968487) has the molecular formula C34H36ClFN4O3 and a molecular weight of 603.14 g/mol. Its IUPAC name is 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58968487
Molecular FormulaC34H36ClFN4O3
Molecular Weight603.14 g/mol
Exact Mass602.25
IUPAC Name1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CN(CC(=O)c3cccc(Cl)c3)C4)c12
InChIInChI=1S/C34H36ClFN4O3/c1-43-32-11-4-10-29-30(34(42)37-18-23-6-2-9-26(36)16-23)21-39(33(29)32)14-5-15-40-27-12-13-28(40)20-38(19-27)22-31(41)24-7-3-8-25(35)17-24/h2-4,6-11,16-17,21,27-28H,5,12-15,18-20,22H2,1H3,(H,37,42)
InChIKeyXWFBRJVANFZGCB-UHFFFAOYSA-N
XLogP5.79
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.14
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[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-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58968487) is 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(F)c3)cn(CCCN3C4CCC3CN(CC(=O)c3cccc(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is XWFBRJVANFZGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClFN4O3/c1-43-32-11-4-10-29-30(34(42)37-18-23-6-2-9-26(36)16-23)21-39(33(29)32)14-5-15-40-27-12-13-28(40)20-38(19-27)22-31(41)24-7-3-8-25(35)17-24/h2-4,6-11,16-17,21,27-28H,5,12-15,18-20,22H2,1H3,(H,37,42).
What are the key properties of 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 603.14 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-fluorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58968487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).