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

C37H39Cl3FN3O3 — CID 58968176

IUPAC1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c12
InChIInChI=1S/C37H39Cl3FN3O3/c1-22(2)47-35-6-3-5-28-29(37(46)42-20-23-7-11-30(38)31(39)17-23)21-43(36(28)35)13-4-14-44-26-9-10-27(44)16-24(15-26)18-34(45)25-8-12-33(41)32(40)19-25/h3,5-8,11-12,17,19,21-22,24,26-27H,4,9-10,13-16,18,20H2,1-2H3,(H,42,46)/t24?,26-,27+
InChIKeyYGKHOEYAJVAPHZ-AHQDKWRSSA-N
MW699.09 g/mol
LogP9.36
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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968176) has the molecular formula C37H39Cl3FN3O3 and a molecular weight of 699.09 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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968176
Molecular FormulaC37H39Cl3FN3O3
Molecular Weight699.09 g/mol
Exact Mass697.20
IUPAC Name1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c12
InChIInChI=1S/C37H39Cl3FN3O3/c1-22(2)47-35-6-3-5-28-29(37(46)42-20-23-7-11-30(38)31(39)17-23)21-43(36(28)35)13-4-14-44-26-9-10-27(44)16-24(15-26)18-34(45)25-8-12-33(41)32(40)19-25/h3,5-8,11-12,17,19,21-22,24,26-27H,4,9-10,13-16,18,20H2,1-2H3,(H,42,46)/t24?,26-,27+
InChIKeyYGKHOEYAJVAPHZ-AHQDKWRSSA-N
XLogP9.36
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.09
LogP ≤ 59.36
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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968176) is 1-[3-[(1R,5S)-3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(F)c(Cl)c3)C4)c12.
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-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is YGKHOEYAJVAPHZ-AHQDKWRSSA-N. The full InChI is InChI=1S/C37H39Cl3FN3O3/c1-22(2)47-35-6-3-5-28-29(37(46)42-20-23-7-11-30(38)31(39)17-23)21-43(36(28)35)13-4-14-44-26-9-10-27(44)16-24(15-26)18-34(45)25-8-12-33(41)32(40)19-25/h3,5-8,11-12,17,19,21-22,24,26-27H,4,9-10,13-16,18,20H2,1-2H3,(H,42,46)/t24?,26-,27+.
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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 699.09 g/mol, XLogP of 9.36, 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-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).