2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole

C22H19N3 — CID 58159479

IUPAC2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole
SMILESc1ccc(CN2Cc3[nH]c4ccc(-c5cccnc5)cc4c3C2)cc1
InChIInChI=1S/C22H19N3/c1-2-5-16(6-3-1)13-25-14-20-19-11-17(18-7-4-10-23-12-18)8-9-21(19)24-22(20)15-25/h1-12,24H,13-15H2
InChIKeyYLTKIKZLVWGXOY-UHFFFAOYSA-N
MW325.42 g/mol
LogP4.75
Rot. Bonds3

About 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole

2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole (PubChem CID 58159479) has the molecular formula C22H19N3 and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole.

Molecular Properties

Compound Name2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole
PubChem CID58159479
Molecular FormulaC22H19N3
Molecular Weight325.42 g/mol
Exact Mass325.16
IUPAC Name2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole
SMILESc1ccc(CN2Cc3[nH]c4ccc(-c5cccnc5)cc4c3C2)cc1
InChIInChI=1S/C22H19N3/c1-2-5-16(6-3-1)13-25-14-20-19-11-17(18-7-4-10-23-12-18)8-9-21(19)24-22(20)15-25/h1-12,24H,13-15H2
InChIKeyYLTKIKZLVWGXOY-UHFFFAOYSA-N
XLogP4.75
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole?
The IUPAC name of 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole (CID 58159479) is 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole.
What is the SMILES notation for 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole?
The canonical SMILES for 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole is c1ccc(CN2Cc3[nH]c4ccc(-c5cccnc5)cc4c3C2)cc1.
What is the InChIKey of 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole?
The InChIKey is YLTKIKZLVWGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3/c1-2-5-16(6-3-1)13-25-14-20-19-11-17(18-7-4-10-23-12-18)8-9-21(19)24-22(20)15-25/h1-12,24H,13-15H2.
What are the key properties of 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole?
2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole has a molecular weight of 325.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-pyridin-3-yl-3,4-dihydro-1H-pyrrolo[3,4-b]indole is sourced from PubChem (CID 58159479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).