1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

C36H40ClN3O3 — CID 58968197

IUPAC1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-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(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C36H40ClN3O3/c1-24-6-3-7-25(18-24)22-38-36(42)32-23-39(35-31(32)8-4-9-34(35)43-2)16-5-17-40-29-14-15-30(40)20-26(19-29)21-33(41)27-10-12-28(37)13-11-27/h3-4,6-13,18,23,26,29-30H,5,14-17,19-22H2,1-2H3,(H,38,42)/t26?,29-,30+
InChIKeyGBIWCSTXAQSUBP-MPGXNIMWSA-N
MW598.19 g/mol
LogP7.45
Rot. Bonds11

About 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide

1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (PubChem CID 58968197) has the molecular formula C36H40ClN3O3 and a molecular weight of 598.19 g/mol. Its IUPAC name is 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide
PubChem CID58968197
Molecular FormulaC36H40ClN3O3
Molecular Weight598.19 g/mol
Exact Mass597.28
IUPAC Name1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-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(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12
InChIInChI=1S/C36H40ClN3O3/c1-24-6-3-7-25(18-24)22-38-36(42)32-23-39(35-31(32)8-4-9-34(35)43-2)16-5-17-40-29-14-15-30(40)20-26(19-29)21-33(41)27-10-12-28(37)13-11-27/h3-4,6-13,18,23,26,29-30H,5,14-17,19-22H2,1-2H3,(H,38,42)/t26?,29-,30+
InChIKeyGBIWCSTXAQSUBP-MPGXNIMWSA-N
XLogP7.45
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.19
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The IUPAC name of 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide (CID 58968197) is 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-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-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The canonical SMILES for 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-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(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccc(Cl)cc3)C4)c12.
What is the InChIKey of 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
The InChIKey is GBIWCSTXAQSUBP-MPGXNIMWSA-N. The full InChI is InChI=1S/C36H40ClN3O3/c1-24-6-3-7-25(18-24)22-38-36(42)32-23-39(35-31(32)8-4-9-34(35)43-2)16-5-17-40-29-14-15-30(40)20-26(19-29)21-33(41)27-10-12-28(37)13-11-27/h3-4,6-13,18,23,26,29-30H,5,14-17,19-22H2,1-2H3,(H,38,42)/t26?,29-,30+.
What are the key properties of 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide?
1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide has a molecular weight of 598.19 g/mol, XLogP of 7.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,5S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxy-N-[(3-methylphenyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 58968197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).