3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile

C19H17Cl2N3 — CID 4022395

IUPAC3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccc(Cl)cc3Cl)c(CCCCN)c2c1
InChIInChI=1S/C19H17Cl2N3/c20-13-5-6-15(17(21)10-13)19-14(3-1-2-8-22)16-9-12(11-23)4-7-18(16)24-19/h4-7,9-10,24H,1-3,8,22H2
InChIKeyCYOOEJUJXREYAG-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.29
Rot. Bonds5

About 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile

3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile (PubChem CID 4022395) has the molecular formula C19H17Cl2N3 and a molecular weight of 358.27 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
PubChem CID4022395
Molecular FormulaC19H17Cl2N3
Molecular Weight358.27 g/mol
Exact Mass357.08
IUPAC Name3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(-c3ccc(Cl)cc3Cl)c(CCCCN)c2c1
InChIInChI=1S/C19H17Cl2N3/c20-13-5-6-15(17(21)10-13)19-14(3-1-2-8-22)16-9-12(11-23)4-7-18(16)24-19/h4-7,9-10,24H,1-3,8,22H2
InChIKeyCYOOEJUJXREYAG-UHFFFAOYSA-N
XLogP5.29
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile (CID 4022395) is 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]c(-c3ccc(Cl)cc3Cl)c(CCCCN)c2c1.
What is the InChIKey of 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile?
The InChIKey is CYOOEJUJXREYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3/c20-13-5-6-15(17(21)10-13)19-14(3-1-2-8-22)16-9-12(11-23)4-7-18(16)24-19/h4-7,9-10,24H,1-3,8,22H2.
What are the key properties of 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile?
3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile has a molecular weight of 358.27 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(2,4-dichlorophenyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 4022395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).