(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

C29H32N4O2S — CID 126143973

IUPAC(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(CC(=O)N3CCCCCC3)c12
InChIInChI=1S/C29H32N4O2S/c1-3-21-12-11-15-24-22(19-32(27(21)24)20-26(34)31-16-9-4-5-10-17-31)18-25-28(35)33(29(36)30(25)2)23-13-7-6-8-14-23/h6-8,11-15,18-19H,3-5,9-10,16-17,20H2,1-2H3/b25-18-
InChIKeyXXUWMQSAEIOMIU-BWAHOGKJSA-N
MW500.67 g/mol
LogP5.21
Rot. Bonds5

About (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 126143973) has the molecular formula C29H32N4O2S and a molecular weight of 500.67 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID126143973
Molecular FormulaC29H32N4O2S
Molecular Weight500.67 g/mol
Exact Mass500.22
IUPAC Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(CC(=O)N3CCCCCC3)c12
InChIInChI=1S/C29H32N4O2S/c1-3-21-12-11-15-24-22(19-32(27(21)24)20-26(34)31-16-9-4-5-10-17-31)18-25-28(35)33(29(36)30(25)2)23-13-7-6-8-14-23/h6-8,11-15,18-19H,3-5,9-10,16-17,20H2,1-2H3/b25-18-
InChIKeyXXUWMQSAEIOMIU-BWAHOGKJSA-N
XLogP5.21
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one with MolForge

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Related Compounds

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714430
(5Z)-5-[[7-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714014
(5Z)-3-(3,4-dimethylphenyl)-5-[[7-ethyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126139507
(5Z)-5-[[1-[(2-chlorophenyl)methyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714036
(5Z)-5-[[7-ethyl-1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714038
2-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]indene-1,3-dione
CID 126135902
2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N,N-diethylacetamide
CID 126143082
(5Z)-5-[(1-benzyl-7-ethylindol-3-yl)methylidene]-3-(4-ethoxyphenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 44714060
(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714409
(5Z)-1-methyl-5-[[1-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 1006156
2-[3-[(Z)-[1-(4-ethoxyphenyl)-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]-7-ethylindol-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126133788
methyl 2-[(5Z)-3-(4-ethoxyphenyl)-5-[[7-ethyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-4-oxo-2-sulfanylideneimidazolidin-1-yl]acetate
CID 126146401

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 126143973) is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CCc1cccc2c(/C=C3/C(=O)N(c4ccccc4)C(=S)N3C)cn(CC(=O)N3CCCCCC3)c12.
What is the InChIKey of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is XXUWMQSAEIOMIU-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H32N4O2S/c1-3-21-12-11-15-24-22(19-32(27(21)24)20-26(34)31-16-9-4-5-10-17-31)18-25-28(35)33(29(36)30(25)2)23-13-7-6-8-14-23/h6-8,11-15,18-19H,3-5,9-10,16-17,20H2,1-2H3/b25-18-.
What are the key properties of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 500.67 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 126143973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).