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

C37H42ClFN4O3 — CID 58968412

IUPAC1-[3-[3-[2-(3-chloro-4-fluorophenyl)-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)c3ccc(F)c(Cl)c3)C4)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C37H42ClFN4O3/c1-24(2)46-35-10-5-9-30-31(37(45)40-19-26-8-4-7-25(3)17-26)22-42(36(30)35)15-6-16-43-28-12-13-29(43)21-41(20-28)23-34(44)27-11-14-33(39)32(38)18-27/h4-5,7-11,14,17-18,22,24,28-29H,6,12-13,15-16,19-21,23H2,1-3H3,(H,40,45)
InChIKeyRMYUZTPSEMCAGP-UHFFFAOYSA-N
MW645.22 g/mol
LogP6.88
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-methylphenyl)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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968412) has the molecular formula C37H42ClFN4O3 and a molecular weight of 645.22 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-methylphenyl)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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968412
Molecular FormulaC37H42ClFN4O3
Molecular Weight645.22 g/mol
Exact Mass644.29
IUPAC Name1-[3-[3-[2-(3-chloro-4-fluorophenyl)-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)c3ccc(F)c(Cl)c3)C4)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C37H42ClFN4O3/c1-24(2)46-35-10-5-9-30-31(37(45)40-19-26-8-4-7-25(3)17-26)22-42(36(30)35)15-6-16-43-28-12-13-29(43)21-41(20-28)23-34(44)27-11-14-33(39)32(38)18-27/h4-5,7-11,14,17-18,22,24,28-29H,6,12-13,15-16,19-21,23H2,1-3H3,(H,40,45)
InChIKeyRMYUZTPSEMCAGP-UHFFFAOYSA-N
XLogP6.88
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.22
LogP ≤ 56.88
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-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968412) is 1-[3-[3-[2-(3-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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-chloro-4-fluorophenyl)-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)c3ccc(F)c(Cl)c3)C4)c3c(OC(C)C)cccc23)c1.
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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is RMYUZTPSEMCAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClFN4O3/c1-24(2)46-35-10-5-9-30-31(37(45)40-19-26-8-4-7-25(3)17-26)22-42(36(30)35)15-6-16-43-28-12-13-29(43)21-41(20-28)23-34(44)27-11-14-33(39)32(38)18-27/h4-5,7-11,14,17-18,22,24,28-29H,6,12-13,15-16,19-21,23H2,1-3H3,(H,40,45).
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-methylphenyl)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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 645.22 g/mol, XLogP of 6.88, 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-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).