1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide

C33H35Cl2N3O3 — CID 58967639

IUPAC1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3C4CCC3CC(Oc3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C33H35Cl2N3O3/c1-40-31-8-3-7-29-30(33(39)36-20-22-5-2-6-24(35)17-22)21-37(32(29)31)15-4-16-38-25-11-12-26(38)19-28(18-25)41-27-13-9-23(34)10-14-27/h2-3,5-10,13-14,17,21,25-26,28H,4,11-12,15-16,18-20H2,1H3,(H,36,39)
InChIKeySURJVKBXSSZVQV-UHFFFAOYSA-N
MW592.57 g/mol
LogP7.35
Rot. Bonds10

About 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide

1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide (PubChem CID 58967639) has the molecular formula C33H35Cl2N3O3 and a molecular weight of 592.57 g/mol. Its IUPAC name is 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
PubChem CID58967639
Molecular FormulaC33H35Cl2N3O3
Molecular Weight592.57 g/mol
Exact Mass591.21
IUPAC Name1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3C4CCC3CC(Oc3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C33H35Cl2N3O3/c1-40-31-8-3-7-29-30(33(39)36-20-22-5-2-6-24(35)17-22)21-37(32(29)31)15-4-16-38-25-11-12-26(38)19-28(18-25)41-27-13-9-23(34)10-14-27/h2-3,5-10,13-14,17,21,25-26,28H,4,11-12,15-16,18-20H2,1H3,(H,36,39)
InChIKeySURJVKBXSSZVQV-UHFFFAOYSA-N
XLogP7.35
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.57
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The IUPAC name of 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide (CID 58967639) is 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(Cl)c3)cn(CCCN3C4CCC3CC(Oc3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
The InChIKey is SURJVKBXSSZVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O3/c1-40-31-8-3-7-29-30(33(39)36-20-22-5-2-6-24(35)17-22)21-37(32(29)31)15-4-16-38-25-11-12-26(38)19-28(18-25)41-27-13-9-23(34)10-14-27/h2-3,5-10,13-14,17,21,25-26,28H,4,11-12,15-16,18-20H2,1H3,(H,36,39).
What are the key properties of 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide?
1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide has a molecular weight of 592.57 g/mol, XLogP of 7.35, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide is sourced from PubChem (CID 58967639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).