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

C37H40Cl3N3O3 — CID 58968110

IUPAC1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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)c3cccc(Cl)c3)C4)c12
InChIInChI=1S/C37H40Cl3N3O3/c1-23(2)46-35-9-4-8-30-31(37(45)41-21-24-10-13-32(39)33(40)18-24)22-42(36(30)35)14-5-15-43-28-11-12-29(43)17-25(16-28)19-34(44)26-6-3-7-27(38)20-26/h3-4,6-10,13,18,20,22-23,25,28-29H,5,11-12,14-17,19,21H2,1-2H3,(H,41,45)/t25?,28-,29+
InChIKeyZWVCXMWNABCYEQ-LNFXKIIUSA-N
MW681.10 g/mol
LogP9.22
Rot. Bonds12

About 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968110) has the molecular formula C37H40Cl3N3O3 and a molecular weight of 681.10 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968110
Molecular FormulaC37H40Cl3N3O3
Molecular Weight681.10 g/mol
Exact Mass679.21
IUPAC Name1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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)c3cccc(Cl)c3)C4)c12
InChIInChI=1S/C37H40Cl3N3O3/c1-23(2)46-35-9-4-8-30-31(37(45)41-21-24-10-13-32(39)33(40)18-24)22-42(36(30)35)14-5-15-43-28-11-12-29(43)17-25(16-28)19-34(44)26-6-3-7-27(38)20-26/h3-4,6-10,13,18,20,22-23,25,28-29H,5,11-12,14-17,19,21H2,1-2H3,(H,41,45)/t25?,28-,29+
InChIKeyZWVCXMWNABCYEQ-LNFXKIIUSA-N
XLogP9.22
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.10
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968110) is 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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-chlorophenyl)-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-chlorophenyl)-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)c3cccc(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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 ZWVCXMWNABCYEQ-LNFXKIIUSA-N. The full InChI is InChI=1S/C37H40Cl3N3O3/c1-23(2)46-35-9-4-8-30-31(37(45)41-21-24-10-13-32(39)33(40)18-24)22-42(36(30)35)14-5-15-43-28-11-12-29(43)17-25(16-28)19-34(44)26-6-3-7-27(38)20-26/h3-4,6-10,13,18,20,22-23,25,28-29H,5,11-12,14-17,19,21H2,1-2H3,(H,41,45)/t25?,28-,29+.
What are the key properties of 1-[3-[(1R,5S)-3-[2-(3-chlorophenyl)-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-chlorophenyl)-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 681.10 g/mol, XLogP of 9.22, 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-chlorophenyl)-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 58968110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).