[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate

C23H25NO3 — CID 23170694

IUPAC[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc4ccc(OC(=O)O)cc4[nH]3)ccc21
InChIInChI=1S/C23H25NO3/c1-22(2)9-10-23(3,4)18-11-14(6-8-17(18)22)19-12-15-5-7-16(27-21(25)26)13-20(15)24-19/h5-8,11-13,24H,9-10H2,1-4H3,(H,25,26)
InChIKeyAOEPJFHYZRHWPG-UHFFFAOYSA-N
MW363.46 g/mol
LogP6.24
Rot. Bonds2

About [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate

[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate (PubChem CID 23170694) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate
PubChem CID23170694
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate
SMILESCC1(C)CCC(C)(C)c2cc(-c3cc4ccc(OC(=O)O)cc4[nH]3)ccc21
InChIInChI=1S/C23H25NO3/c1-22(2)9-10-23(3,4)18-11-14(6-8-17(18)22)19-12-15-5-7-16(27-21(25)26)13-20(15)24-19/h5-8,11-13,24H,9-10H2,1-4H3,(H,25,26)
InChIKeyAOEPJFHYZRHWPG-UHFFFAOYSA-N
XLogP6.24
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate?
The IUPAC name of [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate (CID 23170694) is [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate.
What is the SMILES notation for [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate?
The canonical SMILES for [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate is CC1(C)CCC(C)(C)c2cc(-c3cc4ccc(OC(=O)O)cc4[nH]3)ccc21.
What is the InChIKey of [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate?
The InChIKey is AOEPJFHYZRHWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO3/c1-22(2)9-10-23(3,4)18-11-14(6-8-17(18)22)19-12-15-5-7-16(27-21(25)26)13-20(15)24-19/h5-8,11-13,24H,9-10H2,1-4H3,(H,25,26).
What are the key properties of [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate?
[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate has a molecular weight of 363.46 g/mol, XLogP of 6.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1H-indol-6-yl] hydrogen carbonate is sourced from PubChem (CID 23170694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).