(3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one

C29H29N3O2 — CID 22042135

IUPAC(3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
SMILESCCN(CC)CCOc1ccc2[nH]c(/C=C3\C(=O)Nc4ccc(-c5ccccc5)cc43)cc2c1
InChIInChI=1S/C29H29N3O2/c1-3-32(4-2)14-15-34-24-11-13-27-22(17-24)16-23(30-27)19-26-25-18-21(20-8-6-5-7-9-20)10-12-28(25)31-29(26)33/h5-13,16-19,30H,3-4,14-15H2,1-2H3,(H,31,33)/b26-19-
InChIKeyASPKDPFPPWLGHH-XHPQRKPJSA-N
MW451.57 g/mol
LogP6.05
Rot. Bonds8

About (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one

(3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one (PubChem CID 22042135) has the molecular formula C29H29N3O2 and a molecular weight of 451.57 g/mol. Its IUPAC name is (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
PubChem CID22042135
Molecular FormulaC29H29N3O2
Molecular Weight451.57 g/mol
Exact Mass451.23
IUPAC Name(3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one
SMILESCCN(CC)CCOc1ccc2[nH]c(/C=C3\C(=O)Nc4ccc(-c5ccccc5)cc43)cc2c1
InChIInChI=1S/C29H29N3O2/c1-3-32(4-2)14-15-34-24-11-13-27-22(17-24)16-23(30-27)19-26-25-18-21(20-8-6-5-7-9-20)10-12-28(25)31-29(26)33/h5-13,16-19,30H,3-4,14-15H2,1-2H3,(H,31,33)/b26-19-
InChIKeyASPKDPFPPWLGHH-XHPQRKPJSA-N
XLogP6.05
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one (CID 22042135) is (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one is CCN(CC)CCOc1ccc2[nH]c(/C=C3\C(=O)Nc4ccc(-c5ccccc5)cc43)cc2c1.
What is the InChIKey of (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
The InChIKey is ASPKDPFPPWLGHH-XHPQRKPJSA-N. The full InChI is InChI=1S/C29H29N3O2/c1-3-32(4-2)14-15-34-24-11-13-27-22(17-24)16-23(30-27)19-26-25-18-21(20-8-6-5-7-9-20)10-12-28(25)31-29(26)33/h5-13,16-19,30H,3-4,14-15H2,1-2H3,(H,31,33)/b26-19-.
What are the key properties of (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one?
(3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one has a molecular weight of 451.57 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[5-[2-(diethylamino)ethoxy]-1H-indol-2-yl]methylidene]-5-phenyl-1H-indol-2-one is sourced from PubChem (CID 22042135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).