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

C36H38Cl3FN4O3 — CID 58968542

IUPAC1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[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(CCCN3C4CCC3CN(CC(=O)c3ccc(F)c(Cl)c3)C4)c12
InChIInChI=1S/C36H38Cl3FN4O3/c1-22(2)47-34-6-3-5-27-28(36(46)41-17-23-7-11-29(37)30(38)15-23)20-43(35(27)34)13-4-14-44-25-9-10-26(44)19-42(18-25)21-33(45)24-8-12-32(40)31(39)16-24/h3,5-8,11-12,15-16,20,22,25-26H,4,9-10,13-14,17-19,21H2,1-2H3,(H,41,46)
InChIKeyPJRGKSCHKWNRQJ-UHFFFAOYSA-N
MW700.08 g/mol
LogP7.88
Rot. Bonds12

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

1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968542) has the molecular formula C36H38Cl3FN4O3 and a molecular weight of 700.08 g/mol. Its IUPAC name is 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968542
Molecular FormulaC36H38Cl3FN4O3
Molecular Weight700.08 g/mol
Exact Mass698.20
IUPAC Name1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[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(CCCN3C4CCC3CN(CC(=O)c3ccc(F)c(Cl)c3)C4)c12
InChIInChI=1S/C36H38Cl3FN4O3/c1-22(2)47-34-6-3-5-27-28(36(46)41-17-23-7-11-29(37)30(38)15-23)20-43(35(27)34)13-4-14-44-25-9-10-26(44)19-42(18-25)21-33(45)24-8-12-32(40)31(39)16-24/h3,5-8,11-12,15-16,20,22,25-26H,4,9-10,13-14,17-19,21H2,1-2H3,(H,41,46)
InChIKeyPJRGKSCHKWNRQJ-UHFFFAOYSA-N
XLogP7.88
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.08
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[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-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968542) is 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[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-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[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(CCCN3C4CCC3CN(CC(=O)c3ccc(F)c(Cl)c3)C4)c12.
What is the InChIKey of 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is PJRGKSCHKWNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38Cl3FN4O3/c1-22(2)47-34-6-3-5-27-28(36(46)41-17-23-7-11-29(37)30(38)15-23)20-43(35(27)34)13-4-14-44-25-9-10-26(44)19-42(18-25)21-33(45)24-8-12-32(40)31(39)16-24/h3,5-8,11-12,15-16,20,22,25-26H,4,9-10,13-14,17-19,21H2,1-2H3,(H,41,46).
What are the key properties of 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
1-[3-[3-[2-(3-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 700.08 g/mol, XLogP of 7.88, 12 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-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).