[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

C30H27NO4 — CID 118340034

IUPAC[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
SMILESCc1cccc(C)c1-c1c(OC(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C30H27NO4/c1-20-10-7-11-21(2)27(20)28-24-15-5-6-16-25(24)31(29(28)35-30(32)33)18-9-19-34-26-17-8-13-22-12-3-4-14-23(22)26/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33)
InChIKeyDGSYZIUSMUNEJO-UHFFFAOYSA-N
MW465.55 g/mol
LogP7.60
Rot. Bonds7

About [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate

[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (PubChem CID 118340034) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
PubChem CID118340034
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name[3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
SMILESCc1cccc(C)c1-c1c(OC(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C30H27NO4/c1-20-10-7-11-21(2)27(20)28-24-15-5-6-16-25(24)31(29(28)35-30(32)33)18-9-19-34-26-17-8-13-22-12-3-4-14-23(22)26/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33)
InChIKeyDGSYZIUSMUNEJO-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-(3,5-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118339924
[3-(3,4-dimethoxyphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340020
[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
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-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
CID 118339959
ethyl 1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 90082821
1-(3-naphthalen-1-yloxypropyl)-3-[2-(trifluoromethyl)phenyl]indole-2-carboxylic acid
CID 25100894
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
CID 4005781

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate (CID 118340034) is [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is Cc1cccc(C)c1-c1c(OC(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12.
What is the InChIKey of [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
The InChIKey is DGSYZIUSMUNEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c1-20-10-7-11-21(2)27(20)28-24-15-5-6-16-25(24)31(29(28)35-30(32)33)18-9-19-34-26-17-8-13-22-12-3-4-14-23(22)26/h3-8,10-17H,9,18-19H2,1-2H3,(H,32,33).
What are the key properties of [3-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate?
[3-(2,6-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-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118340034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).