2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole

C21H25N3 — CID 58147057

IUPAC2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCc2ccncc2)CCCN(C)C1
InChIInChI=1S/C21H25N3/c1-16-5-6-21-18(14-16)19-15-23(2)12-3-4-20(19)24(21)13-9-17-7-10-22-11-8-17/h5-8,10-11,14H,3-4,9,12-13,15H2,1-2H3
InChIKeyXMVAYQHCPUJUSX-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.97
Rot. Bonds3

About 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole

2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole (PubChem CID 58147057) has the molecular formula C21H25N3 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole.

Molecular Properties

Compound Name2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
PubChem CID58147057
Molecular FormulaC21H25N3
Molecular Weight319.45 g/mol
Exact Mass319.20
IUPAC Name2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole
SMILESCc1ccc2c(c1)c1c(n2CCc2ccncc2)CCCN(C)C1
InChIInChI=1S/C21H25N3/c1-16-5-6-21-18(14-16)19-15-23(2)12-3-4-20(19)24(21)13-9-17-7-10-22-11-8-17/h5-8,10-11,14H,3-4,9,12-13,15H2,1-2H3
InChIKeyXMVAYQHCPUJUSX-UHFFFAOYSA-N
XLogP3.97
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
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 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The IUPAC name of 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole (CID 58147057) is 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole.
What is the SMILES notation for 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The canonical SMILES for 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole is Cc1ccc2c(c1)c1c(n2CCc2ccncc2)CCCN(C)C1.
What is the InChIKey of 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
The InChIKey is XMVAYQHCPUJUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3/c1-16-5-6-21-18(14-16)19-15-23(2)12-3-4-20(19)24(21)13-9-17-7-10-22-11-8-17/h5-8,10-11,14H,3-4,9,12-13,15H2,1-2H3.
What are the key properties of 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole?
2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole has a molecular weight of 319.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethyl-6-(2-pyridin-4-ylethyl)-1,3,4,5-tetrahydroazepino[4,3-b]indole is sourced from PubChem (CID 58147057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).