3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

C30H27ClFN3O4S — CID 4979784

IUPAC3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C30H27ClFN3O4S/c1-2-35-29-11-10-21(40(37,38)34-12-14-39-15-13-34)17-23(29)24(30(35)36)16-20-18-33(28-9-4-3-6-22(20)28)19-25-26(31)7-5-8-27(25)32/h3-11,16-18H,2,12-15,19H2,1H3
InChIKeyUMQBZRCBCIGNHI-UHFFFAOYSA-N
MW580.08 g/mol
LogP5.41
Rot. Bonds6

About 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one

3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (PubChem CID 4979784) has the molecular formula C30H27ClFN3O4S and a molecular weight of 580.08 g/mol. Its IUPAC name is 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.

Molecular Properties

Compound Name3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
PubChem CID4979784
Molecular FormulaC30H27ClFN3O4S
Molecular Weight580.08 g/mol
Exact Mass579.14
IUPAC Name3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
SMILESCCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C30H27ClFN3O4S/c1-2-35-29-11-10-21(40(37,38)34-12-14-39-15-13-34)17-23(29)24(30(35)36)16-20-18-33(28-9-4-3-6-22(20)28)19-25-26(31)7-5-8-27(25)32/h3-11,16-18H,2,12-15,19H2,1H3
InChIKeyUMQBZRCBCIGNHI-UHFFFAOYSA-N
XLogP5.41
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.08
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_L(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-1-ethyl-3-[[1-(2-methoxyethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 6239459
1-ethyl-3-[[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979827
N,N-diethyl-2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]acetamide
CID 6239449
3-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979494
1-ethyl-3-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 4979808
2-[3-[(Z)-(1-ethyl-5-morpholin-4-ylsulfonyl-2-oxoindol-3-ylidene)methyl]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 6239425
(3Z)-1-ethyl-3-[[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]indol-3-yl]methylidene]-5-morpholin-4-ylsulfonylindol-2-one
CID 6239464
3-[[1-[2-(2-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-methyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979501
3-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one
CID 4979872
(3Z)-1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
CID 6239417
1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(2-oxo-2-piperidin-1-ylethyl)indol-3-yl]methylidene]indol-2-one
CID 4979772
1-methyl-5-morpholin-4-ylsulfonyl-3-[[1-(3-phenoxypropyl)indol-3-yl]methylidene]indol-2-one
CID 4979486

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The IUPAC name of 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one (CID 4979784) is 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one.
What is the SMILES notation for 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The canonical SMILES for 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is CCN1C(=O)C(=Cc2cn(Cc3c(F)cccc3Cl)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
The InChIKey is UMQBZRCBCIGNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN3O4S/c1-2-35-29-11-10-21(40(37,38)34-12-14-39-15-13-34)17-23(29)24(30(35)36)16-20-18-33(28-9-4-3-6-22(20)28)19-25-26(31)7-5-8-27(25)32/h3-11,16-18H,2,12-15,19H2,1H3.
What are the key properties of 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one?
3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one has a molecular weight of 580.08 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chloro-6-fluorophenyl)methyl]indol-3-yl]methylidene]-1-ethyl-5-morpholin-4-ylsulfonylindol-2-one is sourced from PubChem (CID 4979784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).