2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C27H30N2O3 — CID 11102063

IUPAC2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(CN2CCc3c([nH]c4ccccc34)C2CCC23OC4CC(CC(C4)O2)O3)cc1
InChIInChI=1S/C27H30N2O3/c1-2-6-18(7-3-1)17-29-13-11-23-22-8-4-5-9-24(22)28-26(23)25(29)10-12-27-30-19-14-20(31-27)16-21(15-19)32-27/h1-9,19-21,25,28H,10-17H2
InChIKeyGNEXMELZWBAWQI-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.07
Rot. Bonds5

About 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11102063) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11102063
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESc1ccc(CN2CCc3c([nH]c4ccccc34)C2CCC23OC4CC(CC(C4)O2)O3)cc1
InChIInChI=1S/C27H30N2O3/c1-2-6-18(7-3-1)17-29-13-11-23-22-8-4-5-9-24(22)28-26(23)25(29)10-12-27-30-19-14-20(31-27)16-21(15-19)32-27/h1-9,19-21,25,28H,10-17H2
InChIKeyGNEXMELZWBAWQI-UHFFFAOYSA-N
XLogP5.07
TPSA46.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole with MolForge

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Related Compounds

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2-(2-benzyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl)acetic acid
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CID 23254438
2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11102063) is 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is c1ccc(CN2CCc3c([nH]c4ccccc34)C2CCC23OC4CC(CC(C4)O2)O3)cc1.
What is the InChIKey of 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is GNEXMELZWBAWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-2-6-18(7-3-1)17-29-13-11-23-22-8-4-5-9-24(22)28-26(23)25(29)10-12-27-30-19-14-20(31-27)16-21(15-19)32-27/h1-9,19-21,25,28H,10-17H2.
What are the key properties of 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 430.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-(2,4,10-trioxatricyclo[3.3.1.13,7]decan-3-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11102063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).