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

C36H41Cl2FN4O3 — CID 58968177

IUPACN-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CN(CCOc3ccc(F)cc3)C4)c12
InChIInChI=1S/C36H41Cl2FN4O3/c1-24(2)46-34-6-3-5-30-31(36(44)40-20-25-7-14-32(37)33(38)19-25)23-42(35(30)34)15-4-16-43-27-10-11-28(43)22-41(21-27)17-18-45-29-12-8-26(39)9-13-29/h3,5-9,12-14,19,23-24,27-28H,4,10-11,15-18,20-22H2,1-2H3,(H,40,44)/t27-,28+
InChIKeyGUDVVHHJXZACAS-HNRBIFIRSA-N
MW667.65 g/mol
LogP7.42
Rot. Bonds13

About N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968177) has the molecular formula C36H41Cl2FN4O3 and a molecular weight of 667.65 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968177
Molecular FormulaC36H41Cl2FN4O3
Molecular Weight667.65 g/mol
Exact Mass666.25
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CN(CCOc3ccc(F)cc3)C4)c12
InChIInChI=1S/C36H41Cl2FN4O3/c1-24(2)46-34-6-3-5-30-31(36(44)40-20-25-7-14-32(37)33(38)19-25)23-42(35(30)34)15-4-16-43-27-10-11-28(43)22-41(21-27)17-18-45-29-12-8-26(39)9-13-29/h3,5-9,12-14,19,23-24,27-28H,4,10-11,15-18,20-22H2,1-2H3,(H,40,44)/t27-,28+
InChIKeyGUDVVHHJXZACAS-HNRBIFIRSA-N
XLogP7.42
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968177) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CN(CCOc3ccc(F)cc3)C4)c12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is GUDVVHHJXZACAS-HNRBIFIRSA-N. The full InChI is InChI=1S/C36H41Cl2FN4O3/c1-24(2)46-34-6-3-5-30-31(36(44)40-20-25-7-14-32(37)33(38)19-25)23-42(35(30)34)15-4-16-43-27-10-11-28(43)22-41(21-27)17-18-45-29-12-8-26(39)9-13-29/h3,5-9,12-14,19,23-24,27-28H,4,10-11,15-18,20-22H2,1-2H3,(H,40,44)/t27-,28+.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 667.65 g/mol, XLogP of 7.42, 13 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-[(1R,5S)-3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).