2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

C26H31N3O2 — CID 86936823

IUPAC2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CN(Cc1ccccc1)CC1CCOCC1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C26H31N3O2/c30-26(29-13-10-25-23(18-29)22-8-4-5-9-24(22)27-25)19-28(16-20-6-2-1-3-7-20)17-21-11-14-31-15-12-21/h1-9,21,27H,10-19H2
InChIKeyNAHUCHOGSRSUEA-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.98
Rot. Bonds6

About 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone

2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (PubChem CID 86936823) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.

Molecular Properties

Compound Name2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
PubChem CID86936823
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone
SMILESO=C(CN(Cc1ccccc1)CC1CCOCC1)N1CCc2[nH]c3ccccc3c2C1
InChIInChI=1S/C26H31N3O2/c30-26(29-13-10-25-23(18-29)22-8-4-5-9-24(22)27-25)19-28(16-20-6-2-1-3-7-20)17-21-11-14-31-15-12-21/h1-9,21,27H,10-19H2
InChIKeyNAHUCHOGSRSUEA-UHFFFAOYSA-N
XLogP3.98
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The IUPAC name of 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone (CID 86936823) is 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone.
What is the SMILES notation for 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The canonical SMILES for 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is O=C(CN(Cc1ccccc1)CC1CCOCC1)N1CCc2[nH]c3ccccc3c2C1.
What is the InChIKey of 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
The InChIKey is NAHUCHOGSRSUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c30-26(29-13-10-25-23(18-29)22-8-4-5-9-24(22)27-25)19-28(16-20-6-2-1-3-7-20)17-21-11-14-31-15-12-21/h1-9,21,27H,10-19H2.
What are the key properties of 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone?
2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone has a molecular weight of 417.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(oxan-4-ylmethyl)amino]-1-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethanone is sourced from PubChem (CID 86936823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).