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

C38H43ClFN3O3 — CID 58968216

IUPAC1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C38H43ClFN3O3/c1-24(2)46-36-10-5-9-31-32(38(45)41-22-26-8-4-7-25(3)17-26)23-42(37(31)36)15-6-16-43-29-12-13-30(43)19-27(18-29)20-35(44)28-11-14-34(40)33(39)21-28/h4-5,7-11,14,17,21,23-24,27,29-30H,6,12-13,15-16,18-20,22H2,1-3H3,(H,41,45)/t27?,29-,30+
InChIKeyBWIYYTABVYMJMH-LHWHBECUSA-N
MW644.23 g/mol
LogP8.37
Rot. Bonds12

About 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968216) has the molecular formula C38H43ClFN3O3 and a molecular weight of 644.23 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968216
Molecular FormulaC38H43ClFN3O3
Molecular Weight644.23 g/mol
Exact Mass643.30
IUPAC Name1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C38H43ClFN3O3/c1-24(2)46-36-10-5-9-31-32(38(45)41-22-26-8-4-7-25(3)17-26)23-42(37(31)36)15-6-16-43-29-12-13-30(43)19-27(18-29)20-35(44)28-11-14-34(40)33(39)21-28/h4-5,7-11,14,17,21,23-24,27,29-30H,6,12-13,15-16,18-20,22H2,1-3H3,(H,41,45)/t27?,29-,30+
InChIKeyBWIYYTABVYMJMH-LHWHBECUSA-N
XLogP8.37
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.23
LogP ≤ 58.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968216) is 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c3c(OC(C)C)cccc23)c1.
What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is BWIYYTABVYMJMH-LHWHBECUSA-N. The full InChI is InChI=1S/C38H43ClFN3O3/c1-24(2)46-36-10-5-9-31-32(38(45)41-22-26-8-4-7-25(3)17-26)23-42(37(31)36)15-6-16-43-29-12-13-30(43)19-27(18-29)20-35(44)28-11-14-34(40)33(39)21-28/h4-5,7-11,14,17,21,23-24,27,29-30H,6,12-13,15-16,18-20,22H2,1-3H3,(H,41,45)/t27?,29-,30+.
What are the key properties of 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 644.23 g/mol, XLogP of 8.37, 12 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-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).