1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C34H38ClN3O3 — CID 58967627

IUPAC1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12
InChIInChI=1S/C34H38ClN3O3/c1-23-8-5-9-24(18-23)21-36-34(39)29-22-37(33-28(29)10-6-13-32(33)40-2)16-7-17-38-25-14-15-26(38)20-27(19-25)41-31-12-4-3-11-30(31)35/h3-6,8-13,18,22,25-27H,7,14-17,19-21H2,1-2H3,(H,36,39)
InChIKeyNJUYKSMRWDDNEP-UHFFFAOYSA-N
MW572.15 g/mol
LogP7.01
Rot. Bonds10

About 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58967627) has the molecular formula C34H38ClN3O3 and a molecular weight of 572.15 g/mol. Its IUPAC name is 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58967627
Molecular FormulaC34H38ClN3O3
Molecular Weight572.15 g/mol
Exact Mass571.26
IUPAC Name1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12
InChIInChI=1S/C34H38ClN3O3/c1-23-8-5-9-24(18-23)21-36-34(39)29-22-37(33-28(29)10-6-13-32(33)40-2)16-7-17-38-25-14-15-26(38)20-27(19-25)41-31-12-4-3-11-30(31)35/h3-6,8-13,18,22,25-27H,7,14-17,19-21H2,1-2H3,(H,36,39)
InChIKeyNJUYKSMRWDDNEP-UHFFFAOYSA-N
XLogP7.01
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.15
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58967627) is 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3cccc(C)c3)cn(CCCN3C4CCC3CC(Oc3ccccc3Cl)C4)c12.
What is the InChIKey of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is NJUYKSMRWDDNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38ClN3O3/c1-23-8-5-9-24(18-23)21-36-34(39)29-22-37(33-28(29)10-6-13-32(33)40-2)16-7-17-38-25-14-15-26(38)20-27(19-25)41-31-12-4-3-11-30(31)35/h3-6,8-13,18,22,25-27H,7,14-17,19-21H2,1-2H3,(H,36,39).
What are the key properties of 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 572.15 g/mol, XLogP of 7.01, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-chlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58967627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).