3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile

C22H26ClN5 — CID 141414332

IUPAC3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile
SMILESCN(CCCCc1c[nH]c2ccc(C#N)cc12)CCN(C)c1ncccc1Cl
InChIInChI=1S/C22H26ClN5/c1-27(12-13-28(2)22-20(23)7-5-10-25-22)11-4-3-6-18-16-26-21-9-8-17(15-24)14-19(18)21/h5,7-10,14,16,26H,3-4,6,11-13H2,1-2H3
InChIKeyDGWJXXUOJIFQIG-UHFFFAOYSA-N
MW395.94 g/mol
LogP4.48
Rot. Bonds9

About 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile

3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile (PubChem CID 141414332) has the molecular formula C22H26ClN5 and a molecular weight of 395.94 g/mol. Its IUPAC name is 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile
PubChem CID141414332
Molecular FormulaC22H26ClN5
Molecular Weight395.94 g/mol
Exact Mass395.19
IUPAC Name3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile
SMILESCN(CCCCc1c[nH]c2ccc(C#N)cc12)CCN(C)c1ncccc1Cl
InChIInChI=1S/C22H26ClN5/c1-27(12-13-28(2)22-20(23)7-5-10-25-22)11-4-3-6-18-16-26-21-9-8-17(15-24)14-19(18)21/h5,7-10,14,16,26H,3-4,6,11-13H2,1-2H3
InChIKeyDGWJXXUOJIFQIG-UHFFFAOYSA-N
XLogP4.48
TPSA58.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile (CID 141414332) is 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile is CN(CCCCc1c[nH]c2ccc(C#N)cc12)CCN(C)c1ncccc1Cl.
What is the InChIKey of 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile?
The InChIKey is DGWJXXUOJIFQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5/c1-27(12-13-28(2)22-20(23)7-5-10-25-22)11-4-3-6-18-16-26-21-9-8-17(15-24)14-19(18)21/h5,7-10,14,16,26H,3-4,6,11-13H2,1-2H3.
What are the key properties of 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile?
3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile has a molecular weight of 395.94 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3-chloro-2-pyridinyl)-methylamino]ethyl-methylamino]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 141414332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).