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

C27H28N4O2S — CID 44714430

IUPAC(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C27H28N4O2S/c1-28-24(26(33)31(27(28)34)21-11-5-4-6-12-21)17-20-18-30(23-14-8-7-13-22(20)23)19-25(32)29-15-9-2-3-10-16-29/h4-8,11-14,17-18H,2-3,9-10,15-16,19H2,1H3/b24-17-
InChIKeyGEHMTWVQAYFKCD-ULJHMMPZSA-N
MW472.61 g/mol
LogP4.65
Rot. Bonds4

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

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 44714430) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
PubChem CID44714430
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
SMILESCN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)N2CCCCCC2)c2ccccc12
InChIInChI=1S/C27H28N4O2S/c1-28-24(26(33)31(27(28)34)21-11-5-4-6-12-21)17-20-18-30(23-14-8-7-13-22(20)23)19-25(32)29-15-9-2-3-10-16-29/h4-8,11-14,17-18H,2-3,9-10,15-16,19H2,1H3/b24-17-
InChIKeyGEHMTWVQAYFKCD-ULJHMMPZSA-N
XLogP4.65
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.65
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'}

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Related Compounds

(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-7-ethylindol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126143973
(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
(5Z)-3-ethyl-1-methyl-5-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 44714409
methyl 2-[(5Z)-3-methyl-4-oxo-5-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-1-yl]acetate
CID 44714364
(5Z)-5-[[5-bromo-1-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126152462
5-[(1-benzylindol-3-yl)methylidene]-3-(4-chlorophenyl)-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 978599
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 126130473
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]-5-bromoindol-3-yl]methylidene]-3-ethyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126147755
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126142654
(5Z)-1-methyl-5-[[1-[3-(4-methylphenoxy)propyl]indol-3-yl]methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 44714405
(5Z)-5-[(1-ethylindol-3-yl)methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 44714477
(5Z)-1-methyl-3-phenyl-5-[[1-[2-(4-propan-2-yloxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126142393

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one (CID 44714430) is (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-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]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1cn(CC(=O)N2CCCCCC2)c2ccccc12.
What is the InChIKey of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is GEHMTWVQAYFKCD-ULJHMMPZSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-28-24(26(33)31(27(28)34)21-11-5-4-6-12-21)17-20-18-30(23-14-8-7-13-22(20)23)19-25(32)29-15-9-2-3-10-16-29/h4-8,11-14,17-18H,2-3,9-10,15-16,19H2,1H3/b24-17-.
What are the key properties of (5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-5-[[1-[2-(azepan-1-yl)-2-oxoethyl]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 472.61 g/mol, XLogP of 4.65, 4 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]indol-3-yl]methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 44714430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).