(3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C25H24ClN3O3 — CID 59989639

IUPAC(3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESC=C/C=C(/Cl)C(=C)c1cccc2c1/C(=C/c1[nH]c(C)cc1C(=O)N1CCOCC1)C(=O)N2
InChIInChI=1S/C25H24ClN3O3/c1-4-6-20(26)16(3)17-7-5-8-21-23(17)19(24(30)28-21)14-22-18(13-15(2)27-22)25(31)29-9-11-32-12-10-29/h4-8,13-14,27H,1,3,9-12H2,2H3,(H,28,30)/b19-14-,20-6+
InChIKeyOWMLTISTNSQZDR-MNCAPHEOSA-N
MW449.94 g/mol
LogP4.61
Rot. Bonds5

About (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

(3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 59989639) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID59989639
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name(3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESC=C/C=C(/Cl)C(=C)c1cccc2c1/C(=C/c1[nH]c(C)cc1C(=O)N1CCOCC1)C(=O)N2
InChIInChI=1S/C25H24ClN3O3/c1-4-6-20(26)16(3)17-7-5-8-21-23(17)19(24(30)28-21)14-22-18(13-15(2)27-22)25(31)29-9-11-32-12-10-29/h4-8,13-14,27H,1,3,9-12H2,2H3,(H,28,30)/b19-14-,20-6+
InChIKeyOWMLTISTNSQZDR-MNCAPHEOSA-N
XLogP4.61
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one with MolForge

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Related Compounds

4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637552
(3Z)-5-[(2E,3E)-2-(chloromethylidene)-3-iodohexa-3,5-dienyl]sulfonyl-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-5,6-dihydro-1H-indol-2-one
CID 59078917
4-(3-chlorophenyl)-3-[[5-methyl-3-[(3S)-3-propan-2-ylpyrrolidine-1-carbonyl]-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 91456866
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
2-[3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]phenyl]acetic acid
CID 24942668
5-methyl-2-[(Z)-(4,4,8-trioxo-2,7-dihydro-1H-oxathiino[4,3-e]indol-9-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 11516305
(3Z)-4-chloro-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 11482682
3-[3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-4-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 72637563
3-[[3,5-dimethyl-4-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrrol-2-yl]methylidene]-4-(2-fluorophenyl)-1H-indol-2-one
CID 72637782
(3Z)-5-methoxy-3-[[3-methyl-4-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 25218046
(3Z)-2-oxo-3-(4,5,6,7-tetrahydro-1H-indol-2-ylmethylidene)-1H-indole-4-carboxylic acid
CID 23301510

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 59989639) is (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is C=C/C=C(/Cl)C(=C)c1cccc2c1/C(=C/c1[nH]c(C)cc1C(=O)N1CCOCC1)C(=O)N2.
What is the InChIKey of (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is OWMLTISTNSQZDR-MNCAPHEOSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-4-6-20(26)16(3)17-7-5-8-21-23(17)19(24(30)28-21)14-22-18(13-15(2)27-22)25(31)29-9-11-32-12-10-29/h4-8,13-14,27H,1,3,9-12H2,2H3,(H,28,30)/b19-14-,20-6+.
What are the key properties of (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 449.94 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-3-[[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 59989639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).