1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

C37H43ClN4O3 — CID 58967625

IUPAC1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3C4CCC3CN(CC(=O)c3cccc(Cl)c3)C4)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C37H43ClN4O3/c1-25(2)45-35-13-6-12-32-33(37(44)39-20-27-9-4-8-26(3)18-27)23-41(36(32)35)16-7-17-42-30-14-15-31(42)22-40(21-30)24-34(43)28-10-5-11-29(38)19-28/h4-6,8-13,18-19,23,25,30-31H,7,14-17,20-22,24H2,1-3H3,(H,39,44)
InChIKeyYHQOVYZZAJAJSJ-UHFFFAOYSA-N
MW627.23 g/mol
LogP6.74
Rot. Bonds12

About 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58967625) has the molecular formula C37H43ClN4O3 and a molecular weight of 627.23 g/mol. Its IUPAC name is 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58967625
Molecular FormulaC37H43ClN4O3
Molecular Weight627.23 g/mol
Exact Mass626.30
IUPAC Name1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3C4CCC3CN(CC(=O)c3cccc(Cl)c3)C4)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C37H43ClN4O3/c1-25(2)45-35-13-6-12-32-33(37(44)39-20-27-9-4-8-26(3)18-27)23-41(36(32)35)16-7-17-42-30-14-15-31(42)22-40(21-30)24-34(43)28-10-5-11-29(38)19-28/h4-6,8-13,18-19,23,25,30-31H,7,14-17,20-22,24H2,1-3H3,(H,39,44)
InChIKeyYHQOVYZZAJAJSJ-UHFFFAOYSA-N
XLogP6.74
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.23
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)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-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58967625) is 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3C4CCC3CN(CC(=O)c3cccc(Cl)c3)C4)c3c(OC(C)C)cccc23)c1.
What is the InChIKey of 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is YHQOVYZZAJAJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43ClN4O3/c1-25(2)45-35-13-6-12-32-33(37(44)39-20-27-9-4-8-26(3)18-27)23-41(36(32)35)16-7-17-42-30-14-15-31(42)22-40(21-30)24-34(43)28-10-5-11-29(38)19-28/h4-6,8-13,18-19,23,25,30-31H,7,14-17,20-22,24H2,1-3H3,(H,39,44).
What are the key properties of 1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
1-[3-[3-[2-(3-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 627.23 g/mol, XLogP of 6.74, 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-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58967625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).