4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline

C25H33ClN2O — CID 58992014

IUPAC4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(/C=C/C2N(C)c3ccc(Cl)cc3C2(C)CC)c(OC)c1
InChIInChI=1S/C25H33ClN2O/c1-7-25(4)21-16-19(26)12-14-22(21)27(5)24(25)15-11-18-10-13-20(17-23(18)29-6)28(8-2)9-3/h10-17,24H,7-9H2,1-6H3/b15-11+
InChIKeyKGEHNJGPYYLBEZ-RVDMUPIBSA-N
MW413.01 g/mol
LogP6.39
Rot. Bonds7

About 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline

4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline (PubChem CID 58992014) has the molecular formula C25H33ClN2O and a molecular weight of 413.01 g/mol. Its IUPAC name is 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline.

Molecular Properties

Compound Name4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
PubChem CID58992014
Molecular FormulaC25H33ClN2O
Molecular Weight413.01 g/mol
Exact Mass412.23
IUPAC Name4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline
SMILESCCN(CC)c1ccc(/C=C/C2N(C)c3ccc(Cl)cc3C2(C)CC)c(OC)c1
InChIInChI=1S/C25H33ClN2O/c1-7-25(4)21-16-19(26)12-14-22(21)27(5)24(25)15-11-18-10-13-20(17-23(18)29-6)28(8-2)9-3/h10-17,24H,7-9H2,1-6H3/b15-11+
InChIKeyKGEHNJGPYYLBEZ-RVDMUPIBSA-N
XLogP6.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.01
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
The IUPAC name of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline (CID 58992014) is 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline.
What is the SMILES notation for 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
The canonical SMILES for 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline is CCN(CC)c1ccc(/C=C/C2N(C)c3ccc(Cl)cc3C2(C)CC)c(OC)c1.
What is the InChIKey of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
The InChIKey is KGEHNJGPYYLBEZ-RVDMUPIBSA-N. The full InChI is InChI=1S/C25H33ClN2O/c1-7-25(4)21-16-19(26)12-14-22(21)27(5)24(25)15-11-18-10-13-20(17-23(18)29-6)28(8-2)9-3/h10-17,24H,7-9H2,1-6H3/b15-11+.
What are the key properties of 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline?
4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline has a molecular weight of 413.01 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-chloro-3-ethyl-1,3-dimethyl-2H-indol-2-yl)ethenyl]-N,N-diethyl-3-methoxyaniline is sourced from PubChem (CID 58992014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).