2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole

C22H28N4 — CID 77087226

IUPAC2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole
SMILESCc1[nH]c2c(CN3CCCN(Cc4ccncc4)CC3)cccc2c1C
InChIInChI=1S/C22H28N4/c1-17-18(2)24-22-20(5-3-6-21(17)22)16-26-12-4-11-25(13-14-26)15-19-7-9-23-10-8-19/h3,5-10,24H,4,11-16H2,1-2H3
InChIKeyXERQEDZMJCCJBN-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.89
Rot. Bonds4

About 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole

2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole (PubChem CID 77087226) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole.

Molecular Properties

Compound Name2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole
PubChem CID77087226
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole
SMILESCc1[nH]c2c(CN3CCCN(Cc4ccncc4)CC3)cccc2c1C
InChIInChI=1S/C22H28N4/c1-17-18(2)24-22-20(5-3-6-21(17)22)16-26-12-4-11-25(13-14-26)15-19-7-9-23-10-8-19/h3,5-10,24H,4,11-16H2,1-2H3
InChIKeyXERQEDZMJCCJBN-UHFFFAOYSA-N
XLogP3.89
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.89
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 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole?
The IUPAC name of 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole (CID 77087226) is 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole.
What is the SMILES notation for 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole?
The canonical SMILES for 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole is Cc1[nH]c2c(CN3CCCN(Cc4ccncc4)CC3)cccc2c1C.
What is the InChIKey of 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole?
The InChIKey is XERQEDZMJCCJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4/c1-17-18(2)24-22-20(5-3-6-21(17)22)16-26-12-4-11-25(13-14-26)15-19-7-9-23-10-8-19/h3,5-10,24H,4,11-16H2,1-2H3.
What are the key properties of 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole?
2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole has a molecular weight of 348.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-7-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole is sourced from PubChem (CID 77087226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).