1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide

C35H39ClN4O3 — CID 58968190

IUPAC1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3C4CCC3CN(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C35H39ClN4O3/c1-24-7-3-4-8-26(24)19-37-35(42)31-22-39(34-30(31)9-5-10-33(34)43-2)17-6-18-40-28-15-16-29(40)21-38(20-28)23-32(41)25-11-13-27(36)14-12-25/h3-5,7-14,22,28-29H,6,15-21,23H2,1-2H3,(H,37,42)
InChIKeyCLIZNVCTXWNKPC-UHFFFAOYSA-N
MW599.18 g/mol
LogP5.96
Rot. Bonds11

About 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide

1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58968190) has the molecular formula C35H39ClN4O3 and a molecular weight of 599.18 g/mol. Its IUPAC name is 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58968190
Molecular FormulaC35H39ClN4O3
Molecular Weight599.18 g/mol
Exact Mass598.27
IUPAC Name1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3C4CCC3CN(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C35H39ClN4O3/c1-24-7-3-4-8-26(24)19-37-35(42)31-22-39(34-30(31)9-5-10-33(34)43-2)17-6-18-40-28-15-16-29(40)21-38(20-28)23-32(41)25-11-13-27(36)14-12-25/h3-5,7-14,22,28-29H,6,15-21,23H2,1-2H3,(H,37,42)
InChIKeyCLIZNVCTXWNKPC-UHFFFAOYSA-N
XLogP5.96
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.18
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide (CID 58968190) is 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is COc1cccc2c(C(=O)NCc3ccccc3C)cn(CCCN3C4CCC3CN(CC(=O)c3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is CLIZNVCTXWNKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39ClN4O3/c1-24-7-3-4-8-26(24)19-37-35(42)31-22-39(34-30(31)9-5-10-33(34)43-2)17-6-18-40-28-15-16-29(40)21-38(20-28)23-32(41)25-11-13-27(36)14-12-25/h3-5,7-14,22,28-29H,6,15-21,23H2,1-2H3,(H,37,42).
What are the key properties of 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 599.18 g/mol, XLogP of 5.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[2-(4-chlorophenyl)-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(2-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58968190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).