[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate

C26H26N2O4 — CID 130273771

IUPAC[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(N3CCCC3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C26H26N2O4/c29-26(30)32-25-21(20-11-6-13-22(24(20)27-25)28-15-3-4-16-28)12-7-17-31-23-14-5-9-18-8-1-2-10-19(18)23/h1-2,5-6,8-11,13-14,27H,3-4,7,12,15-17H2,(H,29,30)
InChIKeyWSUORVUBPWEQLV-UHFFFAOYSA-N
MW430.50 g/mol
LogP5.99
Rot. Bonds7

About [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate

[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate (PubChem CID 130273771) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate
PubChem CID130273771
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate
SMILESO=C(O)Oc1[nH]c2c(N3CCCC3)cccc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C26H26N2O4/c29-26(30)32-25-21(20-11-6-13-22(24(20)27-25)28-15-3-4-16-28)12-7-17-31-23-14-5-9-18-8-1-2-10-19(18)23/h1-2,5-6,8-11,13-14,27H,3-4,7,12,15-17H2,(H,29,30)
InChIKeyWSUORVUBPWEQLV-UHFFFAOYSA-N
XLogP5.99
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate?
The IUPAC name of [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate (CID 130273771) is [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate.
What is the SMILES notation for [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate?
The canonical SMILES for [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate is O=C(O)Oc1[nH]c2c(N3CCCC3)cccc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate?
The InChIKey is WSUORVUBPWEQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c29-26(30)32-25-21(20-11-6-13-22(24(20)27-25)28-15-3-4-16-28)12-7-17-31-23-14-5-9-18-8-1-2-10-19(18)23/h1-2,5-6,8-11,13-14,27H,3-4,7,12,15-17H2,(H,29,30).
What are the key properties of [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate?
[3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate has a molecular weight of 430.50 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-naphthalen-1-yloxypropyl)-7-pyrrolidin-1-yl-1H-indol-2-yl] hydrogen carbonate is sourced from PubChem (CID 130273771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).