4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

C26H25ClN4O2 — CID 72637552

IUPAC4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(C(=O)N2CCN(C)CC2)c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1
InChIInChI=1S/C26H25ClN4O2/c1-16-13-20(26(33)31-11-9-30(2)10-12-31)23(28-16)15-21-24-19(17-5-3-6-18(27)14-17)7-4-8-22(24)29-25(21)32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,32)
InChIKeySKSBCRLSOCSRCD-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.52
Rot. Bonds3

About 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 72637552) has the molecular formula C26H25ClN4O2 and a molecular weight of 460.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID72637552
Molecular FormulaC26H25ClN4O2
Molecular Weight460.97 g/mol
Exact Mass460.17
IUPAC Name4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1cc(C(=O)N2CCN(C)CC2)c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1
InChIInChI=1S/C26H25ClN4O2/c1-16-13-20(26(33)31-11-9-30(2)10-12-31)23(28-16)15-21-24-19(17-5-3-6-18(27)14-17)7-4-8-22(24)29-25(21)32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,32)
InChIKeySKSBCRLSOCSRCD-UHFFFAOYSA-N
XLogP4.52
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.52
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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Related Compounds

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
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
(3Z)-3-[[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]-5-methyl-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 10226359
(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 10162527
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
2-[(Z)-[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-N-[2-(triazol-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 10183853
(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
(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 59989638
(3Z)-4-(4-chlorophenyl)-3-[[5-methyl-4-(4-methylpiperazine-1-carbonyl)-3-(3-methylsulfinylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;hydrate
CID 159942249
(3Z)-4-(3-chlorophenyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 59971441
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
(3Z)-3-[[3-methyl-4-(piperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-pyridin-4-yl-1H-indol-2-one
CID 10136401

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 72637552) is 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1cc(C(=O)N2CCN(C)CC2)c(C=C2C(=O)Nc3cccc(-c4cccc(Cl)c4)c32)[nH]1.
What is the InChIKey of 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is SKSBCRLSOCSRCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O2/c1-16-13-20(26(33)31-11-9-30(2)10-12-31)23(28-16)15-21-24-19(17-5-3-6-18(27)14-17)7-4-8-22(24)29-25(21)32/h3-8,13-15,28H,9-12H2,1-2H3,(H,29,32).
What are the key properties of 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 460.97 g/mol, XLogP of 4.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 72637552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).