2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol

C23H27ClN2O — CID 163493220

IUPAC2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=C/C2=Nc3ccc(Cl)cc3C2(C)CC)c(O)c1
InChIInChI=1S/C23H27ClN2O/c1-5-23(4)19-14-17(24)10-12-20(19)25-22(23)13-9-16-8-11-18(15-21(16)27)26(6-2)7-3/h8-15,27H,5-7H2,1-4H3/b13-9+
InChIKeyCOJYXRVNIAZTCC-UKTHLTGXSA-N
MW382.94 g/mol
LogP6.36
Rot. Bonds6

About 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol

2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol (PubChem CID 163493220) has the molecular formula C23H27ClN2O and a molecular weight of 382.94 g/mol. Its IUPAC name is 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol.

Molecular Properties

Compound Name2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol
PubChem CID163493220
Molecular FormulaC23H27ClN2O
Molecular Weight382.94 g/mol
Exact Mass382.18
IUPAC Name2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol
SMILESCCN(CC)c1ccc(/C=C/C2=Nc3ccc(Cl)cc3C2(C)CC)c(O)c1
InChIInChI=1S/C23H27ClN2O/c1-5-23(4)19-14-17(24)10-12-20(19)25-22(23)13-9-16-8-11-18(15-21(16)27)26(6-2)7-3/h8-15,27H,5-7H2,1-4H3/b13-9+
InChIKeyCOJYXRVNIAZTCC-UKTHLTGXSA-N
XLogP6.36
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.94
LogP ≤ 56.36
H-Bond Donors ≤ 51
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 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol?
The IUPAC name of 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol (CID 163493220) is 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol.
What is the SMILES notation for 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol?
The canonical SMILES for 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol is CCN(CC)c1ccc(/C=C/C2=Nc3ccc(Cl)cc3C2(C)CC)c(O)c1.
What is the InChIKey of 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol?
The InChIKey is COJYXRVNIAZTCC-UKTHLTGXSA-N. The full InChI is InChI=1S/C23H27ClN2O/c1-5-23(4)19-14-17(24)10-12-20(19)25-22(23)13-9-16-8-11-18(15-21(16)27)26(6-2)7-3/h8-15,27H,5-7H2,1-4H3/b13-9+.
What are the key properties of 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol?
2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol has a molecular weight of 382.94 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-chloro-3-ethyl-3-methylindol-2-yl)ethenyl]-5-(diethylamino)phenol is sourced from PubChem (CID 163493220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).