[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

C30H27NO4 — CID 118339924

IUPAC[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
SMILESCc1cc(C)cc(-c2c(OC(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1
InChIInChI=1S/C30H27NO4/c1-20-17-21(2)19-23(18-20)28-25-12-5-6-13-26(25)31(29(28)35-30(32)33)15-8-16-34-27-14-7-10-22-9-3-4-11-24(22)27/h3-7,9-14,17-19H,8,15-16H2,1-2H3,(H,32,33)
InChIKeyQJPLIYOJIJGFRF-UHFFFAOYSA-N
MW465.55 g/mol
LogP7.60
Rot. Bonds7

About [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (PubChem CID 118339924) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
PubChem CID118339924
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
SMILESCc1cc(C)cc(-c2c(OC(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1
InChIInChI=1S/C30H27NO4/c1-20-17-21(2)19-23(18-20)28-25-12-5-6-13-26(25)31(29(28)35-30(32)33)15-8-16-34-27-14-7-10-22-9-3-4-11-24(22)27/h3-7,9-14,17-19H,8,15-16H2,1-2H3,(H,32,33)
InChIKeyQJPLIYOJIJGFRF-UHFFFAOYSA-N
XLogP7.60
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340020
[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340034
[3-[3-(dimethylsulfamoyl)phenyl]-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340081
[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate
CID 118340044
3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 25101053
[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
CID 118339959
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
ethyl 3-(2,3-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 67316661
[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340067
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
N-methylsulfonyl-4-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]benzamide
CID 155547270
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (CID 118339924) is [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is Cc1cc(C)cc(-c2c(OC(=O)O)n(CCCOc3cccc4ccccc34)c3ccccc23)c1.
What is the InChIKey of [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The InChIKey is QJPLIYOJIJGFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-20-17-21(2)19-23(18-20)28-25-12-5-6-13-26(25)31(29(28)35-30(32)33)15-8-16-34-27-14-7-10-22-9-3-4-11-24(22)27/h3-7,9-14,17-19H,8,15-16H2,1-2H3,(H,32,33).
What are the key properties of [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
[3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate has a molecular weight of 465.55 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118339924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).