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N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid

C39H38N4O5 — CID 158715370

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid
SMILESO=C(NC1CN2CCC1CC2)c1cc2ccc(OCc3ccccc3)cc2[nH]1.O=C(O)c1cc2ccc(OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H25N3O2.C16H13NO3/c27-23(25-22-14-26-10-8-17(22)9-11-26)21-12-18-6-7-19(13-20(18)24-21)28-15-16-4-2-1-3-5-16;18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-7,12-13,17,22,24H,8-11,14-15H2,(H,25,27);1-9,17H,10H2,(H,18,19)
InChIKeyIJFYFBVRTZXOBD-UHFFFAOYSA-N
MW642.76 g/mol
LogP7.02
Rot. Bonds9

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid (PubChem CID 158715370) has the molecular formula C39H38N4O5 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid
PubChem CID158715370
Molecular FormulaC39H38N4O5
Molecular Weight642.76 g/mol
Exact Mass642.28
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid
SMILESO=C(NC1CN2CCC1CC2)c1cc2ccc(OCc3ccccc3)cc2[nH]1.O=C(O)c1cc2ccc(OCc3ccccc3)cc2[nH]1
InChIInChI=1S/C23H25N3O2.C16H13NO3/c27-23(25-22-14-26-10-8-17(22)9-11-26)21-12-18-6-7-19(13-20(18)24-21)28-15-16-4-2-1-3-5-16;18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-7,12-13,17,22,24H,8-11,14-15H2,(H,25,27);1-9,17H,10H2,(H,18,19)
InChIKeyIJFYFBVRTZXOBD-UHFFFAOYSA-N
XLogP7.02
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid (CID 158715370) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid is O=C(NC1CN2CCC1CC2)c1cc2ccc(OCc3ccccc3)cc2[nH]1.O=C(O)c1cc2ccc(OCc3ccccc3)cc2[nH]1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid?
The InChIKey is IJFYFBVRTZXOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.C16H13NO3/c27-23(25-22-14-26-10-8-17(22)9-11-26)21-12-18-6-7-19(13-20(18)24-21)28-15-16-4-2-1-3-5-16;18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-7,12-13,17,22,24H,8-11,14-15H2,(H,25,27);1-9,17H,10H2,(H,18,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid has a molecular weight of 642.76 g/mol, XLogP of 7.02, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-phenylmethoxy-1H-indole-2-carboxamide;6-phenylmethoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158715370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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