[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate

C28H35FN4O3 — CID 69028939

IUPAC[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(CCN2CCCCCC2)CC1)Oc1cc2c(Oc3ccc(F)cc3)cccc2[nH]1
InChIInChI=1S/C28H35FN4O3/c29-21-8-10-23(11-9-21)35-26-7-5-6-25-24(26)20-27(31-25)36-28(34)30-22-12-16-33(17-13-22)19-18-32-14-3-1-2-4-15-32/h5-11,20,22,31H,1-4,12-19H2,(H,30,34)
InChIKeyRSPQYTXOQZLMDV-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.53
Rot. Bonds7

About [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate

[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate (PubChem CID 69028939) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate
PubChem CID69028939
Molecular FormulaC28H35FN4O3
Molecular Weight494.61 g/mol
Exact Mass494.27
IUPAC Name[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(CCN2CCCCCC2)CC1)Oc1cc2c(Oc3ccc(F)cc3)cccc2[nH]1
InChIInChI=1S/C28H35FN4O3/c29-21-8-10-23(11-9-21)35-26-7-5-6-25-24(26)20-27(31-25)36-28(34)30-22-12-16-33(17-13-22)19-18-32-14-3-1-2-4-15-32/h5-11,20,22,31H,1-4,12-19H2,(H,30,34)
InChIKeyRSPQYTXOQZLMDV-UHFFFAOYSA-N
XLogP5.53
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate?
The IUPAC name of [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate (CID 69028939) is [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate.
What is the SMILES notation for [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate?
The canonical SMILES for [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate is O=C(NC1CCN(CCN2CCCCCC2)CC1)Oc1cc2c(Oc3ccc(F)cc3)cccc2[nH]1.
What is the InChIKey of [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate?
The InChIKey is RSPQYTXOQZLMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O3/c29-21-8-10-23(11-9-21)35-26-7-5-6-25-24(26)20-27(31-25)36-28(34)30-22-12-16-33(17-13-22)19-18-32-14-3-1-2-4-15-32/h5-11,20,22,31H,1-4,12-19H2,(H,30,34).
What are the key properties of [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate?
[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate has a molecular weight of 494.61 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 69028939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).