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

C27H27ClN4O2 — CID 10162527

IUPAC(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H27ClN4O2/c1-16-23(29-17(2)24(16)27(34)32-13-11-31(3)12-14-32)15-21-25-20(18-7-9-19(28)10-8-18)5-4-6-22(25)30-26(21)33/h4-10,15,29H,11-14H2,1-3H3,(H,30,33)/b21-15-
InChIKeyKCOSXZYTSFJIAQ-QNGOZBTKSA-N
MW474.99 g/mol
LogP4.83
Rot. Bonds3

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

(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (PubChem CID 10162527) has the molecular formula C27H27ClN4O2 and a molecular weight of 474.99 g/mol. Its IUPAC name is (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
PubChem CID10162527
Molecular FormulaC27H27ClN4O2
Molecular Weight474.99 g/mol
Exact Mass474.18
IUPAC Name(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H27ClN4O2/c1-16-23(29-17(2)24(16)27(34)32-13-11-31(3)12-14-32)15-21-25-20(18-7-9-19(28)10-8-18)5-4-6-22(25)30-26(21)33/h4-10,15,29H,11-14H2,1-3H3,(H,30,33)/b21-15-
InChIKeyKCOSXZYTSFJIAQ-QNGOZBTKSA-N
XLogP4.83
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.83
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

3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
(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
4-(3-chlorophenyl)-3-[[5-methyl-3-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637552
5-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-(3-methylsulfonylpropyl)-1H-pyrrole-3-carboxylic acid
CID 72637767
4-(2,3-difluorophenyl)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 72637705
N-[1-(3-chlorophenyl)ethyl]-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxamide
CID 123959613
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-[(2-phenylphenyl)methylsulfonyl]-1H-indol-2-one
CID 85327659
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-N-methyl-2-oxo-1H-indole-5-sulfonamide
CID 163900307
(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-5-(5-methyl-1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 90452946
(3Z)-5-[(2,6-dichlorophenyl)methylsulfanyl]-3-[[3,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one;ethane;1-methylpyrrolidine
CID 144981772

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one (CID 10162527) is (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4ccc(Cl)cc4)c32)c(C)c1C(=O)N1CCN(C)CC1.
What is the InChIKey of (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
The InChIKey is KCOSXZYTSFJIAQ-QNGOZBTKSA-N. The full InChI is InChI=1S/C27H27ClN4O2/c1-16-23(29-17(2)24(16)27(34)32-13-11-31(3)12-14-32)15-21-25-20(18-7-9-19(28)10-8-18)5-4-6-22(25)30-26(21)33/h4-10,15,29H,11-14H2,1-3H3,(H,30,33)/b21-15-.
What are the key properties of (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one?
(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one has a molecular weight of 474.99 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 10162527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).