N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline

C25H24Cl2N4 — CID 51614427

IUPACN-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline
SMILESCCCCc1c(N=NNc2ccc(Cl)c(Cl)c2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H24Cl2N4/c1-2-3-11-21-20-12-7-8-13-24(20)31(17-18-9-5-4-6-10-18)25(21)29-30-28-19-14-15-22(26)23(27)16-19/h4-10,12-16H,2-3,11,17H2,1H3,(H,28,29)
InChIKeyURHNJEBEXCDEPK-UHFFFAOYSA-N
MW451.40 g/mol
LogP8.45
Rot. Bonds8

About N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline

N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline (PubChem CID 51614427) has the molecular formula C25H24Cl2N4 and a molecular weight of 451.40 g/mol. Its IUPAC name is N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline.

Molecular Properties

Compound NameN-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline
PubChem CID51614427
Molecular FormulaC25H24Cl2N4
Molecular Weight451.40 g/mol
Exact Mass450.14
IUPAC NameN-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline
SMILESCCCCc1c(N=NNc2ccc(Cl)c(Cl)c2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C25H24Cl2N4/c1-2-3-11-21-20-12-7-8-13-24(20)31(17-18-9-5-4-6-10-18)25(21)29-30-28-19-14-15-22(26)23(27)16-19/h4-10,12-16H,2-3,11,17H2,1H3,(H,28,29)
InChIKeyURHNJEBEXCDEPK-UHFFFAOYSA-N
XLogP8.45
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 58.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline?
The IUPAC name of N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline (CID 51614427) is N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline.
What is the SMILES notation for N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline?
The canonical SMILES for N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline is CCCCc1c(N=NNc2ccc(Cl)c(Cl)c2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline?
The InChIKey is URHNJEBEXCDEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4/c1-2-3-11-21-20-12-7-8-13-24(20)31(17-18-9-5-4-6-10-18)25(21)29-30-28-19-14-15-22(26)23(27)16-19/h4-10,12-16H,2-3,11,17H2,1H3,(H,28,29).
What are the key properties of N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline?
N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline has a molecular weight of 451.40 g/mol, XLogP of 8.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3-butylindol-2-yl)diazenyl]-3,4-dichloroaniline is sourced from PubChem (CID 51614427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).