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

C29H23F3N2O5 — CID 118339959

IUPAC[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(Nc2cccc(OC(F)(F)F)c2)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C29H23F3N2O5/c30-29(31,32)39-21-11-6-10-20(18-21)33-26-23-13-3-4-14-24(23)34(27(26)38-28(35)36)16-7-17-37-25-15-5-9-19-8-1-2-12-22(19)25/h1-6,8-15,18,33H,7,16-17H2,(H,35,36)
InChIKeyKJOMENREJCTEQI-UHFFFAOYSA-N
MW536.51 g/mol
LogP7.96
Rot. Bonds9

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

[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate (PubChem CID 118339959) has the molecular formula C29H23F3N2O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
PubChem CID118339959
Molecular FormulaC29H23F3N2O5
Molecular Weight536.51 g/mol
Exact Mass536.16
IUPAC Name[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1c(Nc2cccc(OC(F)(F)F)c2)c2ccccc2n1CCCOc1cccc2ccccc12
InChIInChI=1S/C29H23F3N2O5/c30-29(31,32)39-21-11-6-10-20(18-21)33-26-23-13-3-4-14-24(23)34(27(26)38-28(35)36)16-7-17-37-25-15-5-9-19-8-1-2-12-22(19)25/h1-6,8-15,18,33H,7,16-17H2,(H,35,36)
InChIKeyKJOMENREJCTEQI-UHFFFAOYSA-N
XLogP7.96
TPSA81.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.51
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?
The IUPAC name of [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate (CID 118339959) is [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?
The canonical SMILES for [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate is O=C(O)Oc1c(Nc2cccc(OC(F)(F)F)c2)c2ccccc2n1CCCOc1cccc2ccccc12.
What is the InChIKey of [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?
The InChIKey is KJOMENREJCTEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N2O5/c30-29(31,32)39-21-11-6-10-20(18-21)33-26-23-13-3-4-14-24(23)34(27(26)38-28(35)36)16-7-17-37-25-15-5-9-19-8-1-2-12-22(19)25/h1-6,8-15,18,33H,7,16-17H2,(H,35,36).
What are the key properties of [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate?
[1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate has a molecular weight of 536.51 g/mol, XLogP of 7.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-naphthalen-1-yloxypropyl)-3-[3-(trifluoromethoxy)anilino]indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 118339959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).