3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

C25H24N2 — CID 22396727

IUPAC3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESc1ccc(CN2CCc3[nH]c4cccc(-c5ccccc5)c4c3CC2)cc1
InChIInChI=1S/C25H24N2/c1-3-8-19(9-4-1)18-27-16-14-22-23(15-17-27)26-24-13-7-12-21(25(22)24)20-10-5-2-6-11-20/h1-13,26H,14-18H2
InChIKeyQORAAAUMGHXPST-UHFFFAOYSA-N
MW352.48 g/mol
LogP5.44
Rot. Bonds3

About 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole

3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (PubChem CID 22396727) has the molecular formula C25H24N2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.

Molecular Properties

Compound Name3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
PubChem CID22396727
Molecular FormulaC25H24N2
Molecular Weight352.48 g/mol
Exact Mass352.19
IUPAC Name3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
SMILESc1ccc(CN2CCc3[nH]c4cccc(-c5ccccc5)c4c3CC2)cc1
InChIInChI=1S/C25H24N2/c1-3-8-19(9-4-1)18-27-16-14-22-23(15-17-27)26-24-13-7-12-21(25(22)24)20-10-5-2-6-11-20/h1-13,26H,14-18H2
InChIKeyQORAAAUMGHXPST-UHFFFAOYSA-N
XLogP5.44
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-benzyl-7-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
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6-benzyl-4,5,7,8-tetrahydro-[1,2]oxazolo[3,4-d]azepin-3-amine
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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The IUPAC name of 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole (CID 22396727) is 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole.
What is the SMILES notation for 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The canonical SMILES for 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is c1ccc(CN2CCc3[nH]c4cccc(-c5ccccc5)c4c3CC2)cc1.
What is the InChIKey of 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
The InChIKey is QORAAAUMGHXPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2/c1-3-8-19(9-4-1)18-27-16-14-22-23(15-17-27)26-24-13-7-12-21(25(22)24)20-10-5-2-6-11-20/h1-13,26H,14-18H2.
What are the key properties of 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole?
3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole has a molecular weight of 352.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-10-phenyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole is sourced from PubChem (CID 22396727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).