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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Related Compounds

CID 145909480
CID 145909480
CID 171793245
CID 171793245
CID 171793317
CID 171793317
CID 5146621
CID 5146621
CID 126076168
CID 126076168
CID 12500217
CID 12500217
CID 21445472
CID 21445472
CID 22314285
CID 22314285
CID 22314326
CID 22314326
CID 22314327
CID 22314327
CID 59124210
CID 59124210
CID 59789880
CID 59789880

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).