[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate

C30H27NO4 — CID 118340044

IUPAC[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(CCc2ccccc2)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C30H27NO4/c32-30(33)35-29-26(19-18-22-10-2-1-3-11-22)25-15-6-7-16-27(25)31(29)20-9-21-34-28-17-8-13-23-12-4-5-14-24(23)28/h1-8,10-17H,9,18-21H2,(H,32,33)
InChIKeyLDSBSCBPCAUXEV-UHFFFAOYSA-N
MW465.55 g/mol
LogP7.11
Rot. Bonds9

About [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate

[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate (PubChem CID 118340044) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate
PubChem CID118340044
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(CCc2ccccc2)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C30H27NO4/c32-30(33)35-29-26(19-18-22-10-2-1-3-11-22)25-15-6-7-16-27(25)31(29)20-9-21-34-28-17-8-13-23-12-4-5-14-24(23)28/h1-8,10-17H,9,18-21H2,(H,32,33)
InChIKeyLDSBSCBPCAUXEV-UHFFFAOYSA-N
XLogP7.11
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 57.11
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-(2,6-dimethylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340034
[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-(4-naphthalen-1-yloxybutyl)-2-(2-phenylethyl)benzimidazole
CID 18879265
[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
CID 118339959
[7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1-[(3-phenylphenyl)methyl]indol-2-yl] hydrogen carbonate
CID 130275542
1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid;hydrochloride
CID 175730080
[3-[(cyclohexylmethylamino)methyl]-4-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indol-2-yl] hydrogen carbonate
CID 118340067
[1-(3-naphthalen-1-yloxypropyl)-5-phenylmethoxy-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
CID 118340049
N-[3-[1-(3-naphthalen-1-yloxypropyl)benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16986093
1-(3-naphthalen-1-yloxypropyl)-3,1-benzoxazine-2,4-dione
CID 4005781

Frequently Asked Questions

What is the IUPAC name of [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate?
The IUPAC name of [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate (CID 118340044) is [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate is O=C(O)Oc1c(CCc2ccccc2)c2ccccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate?
The InChIKey is LDSBSCBPCAUXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO4/c32-30(33)35-29-26(19-18-22-10-2-1-3-11-22)25-15-6-7-16-27(25)31(29)20-9-21-34-28-17-8-13-23-12-4-5-14-24(23)28/h1-8,10-17H,9,18-21H2,(H,32,33).
What are the key properties of [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate?
[1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate has a molecular weight of 465.55 g/mol, XLogP of 7.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-naphthalen-1-yloxypropyl)-3-(2-phenylethyl)indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118340044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).