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N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide

C34H37Cl2FN4O3 — CID 58967961

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C4CCC3CN(CCOc3ccc(F)cc3)C4)c12
InChIInChI=1S/C34H37Cl2FN4O3/c1-43-32-5-2-4-28-29(34(42)38-19-23-6-13-30(35)31(36)18-23)22-40(33(28)32)14-3-15-41-25-9-10-26(41)21-39(20-25)16-17-44-27-11-7-24(37)8-12-27/h2,4-8,11-13,18,22,25-26H,3,9-10,14-17,19-21H2,1H3,(H,38,42)
InChIKeyPYEVTSAUMUKUNL-UHFFFAOYSA-N
MW639.60 g/mol
LogP6.64
Rot. Bonds12

About N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967961) has the molecular formula C34H37Cl2FN4O3 and a molecular weight of 639.60 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
PubChem CID58967961
Molecular FormulaC34H37Cl2FN4O3
Molecular Weight639.60 g/mol
Exact Mass638.22
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C4CCC3CN(CCOc3ccc(F)cc3)C4)c12
InChIInChI=1S/C34H37Cl2FN4O3/c1-43-32-5-2-4-28-29(34(42)38-19-23-6-13-30(35)31(36)18-23)22-40(33(28)32)14-3-15-41-25-9-10-26(41)21-39(20-25)16-17-44-27-11-7-24(37)8-12-27/h2,4-8,11-13,18,22,25-26H,3,9-10,14-17,19-21H2,1H3,(H,38,42)
InChIKeyPYEVTSAUMUKUNL-UHFFFAOYSA-N
XLogP6.64
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide (CID 58967961) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C4CCC3CN(CCOc3ccc(F)cc3)C4)c12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
The InChIKey is PYEVTSAUMUKUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2FN4O3/c1-43-32-5-2-4-28-29(34(42)38-19-23-6-13-30(35)31(36)18-23)22-40(33(28)32)14-3-15-41-25-9-10-26(41)21-39(20-25)16-17-44-27-11-7-24(37)8-12-27/h2,4-8,11-13,18,22,25-26H,3,9-10,14-17,19-21H2,1H3,(H,38,42).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide has a molecular weight of 639.60 g/mol, XLogP of 6.64, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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