(3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane

C29H35N3O3 — CID 161461227

IUPAC(3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane
SMILESC.COc1ccc(-c2cccc3c2/C(=C/c2[nH]c(C)c(C4CCNCC4)c2C)C(=O)N3)cc1OC
InChIInChI=1S/C28H31N3O3.CH4/c1-16-23(30-17(2)26(16)18-10-12-29-13-11-18)15-21-27-20(6-5-7-22(27)31-28(21)32)19-8-9-24(33-3)25(14-19)34-4;/h5-9,14-15,18,29-30H,10-13H2,1-4H3,(H,31,32);1H4/b21-15-;
InChIKeyWBVLOOLXARCOLX-XGRJIHFXSA-N
MW473.62 g/mol
LogP5.91
Rot. Bonds5

About (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane

(3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane (PubChem CID 161461227) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane.

Molecular Properties

Compound Name(3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane
PubChem CID161461227
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Name(3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane
SMILESC.COc1ccc(-c2cccc3c2/C(=C/c2[nH]c(C)c(C4CCNCC4)c2C)C(=O)N3)cc1OC
InChIInChI=1S/C28H31N3O3.CH4/c1-16-23(30-17(2)26(16)18-10-12-29-13-11-18)15-21-27-20(6-5-7-22(27)31-28(21)32)19-8-9-24(33-3)25(14-19)34-4;/h5-9,14-15,18,29-30H,10-13H2,1-4H3,(H,31,32);1H4/b21-15-;
InChIKeyWBVLOOLXARCOLX-XGRJIHFXSA-N
XLogP5.91
TPSA75.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane with MolForge

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Related Compounds

2-[2,4-dimethyl-5-[(Z)-(2-oxo-4-piperidin-4-yl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]acetic acid
CID 59101445
5-[(Z)-(5-methoxy-4-methoxycarbonyl-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 25217920
N-[2-(diethylamino)ethyl]-5-[[4-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24941347
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
5-[[4-(4-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-[2-(tetrazol-2-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 72503370
(3Z)-4-(4-chlorophenyl)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 10162527
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-1H-indol-2-one
CID 727477
3-[(4-methoxy-3-phenylphenyl)methylidene]-4-methyl-1H-indol-2-one
CID 54410054
2-[[4-(4-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrole-3-carboxylic acid
CID 72637622
5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24941318
N-[2-(dimethylamino)ethyl]-5-[[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 139993770
4-[2-(3,4-dimethoxyphenyl)ethenyl]-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one
CID 54534199

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane?
The IUPAC name of (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane (CID 161461227) is (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane.
What is the SMILES notation for (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane?
The canonical SMILES for (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane is C.COc1ccc(-c2cccc3c2/C(=C/c2[nH]c(C)c(C4CCNCC4)c2C)C(=O)N3)cc1OC.
What is the InChIKey of (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane?
The InChIKey is WBVLOOLXARCOLX-XGRJIHFXSA-N. The full InChI is InChI=1S/C28H31N3O3.CH4/c1-16-23(30-17(2)26(16)18-10-12-29-13-11-18)15-21-27-20(6-5-7-22(27)31-28(21)32)19-8-9-24(33-3)25(14-19)34-4;/h5-9,14-15,18,29-30H,10-13H2,1-4H3,(H,31,32);1H4/b21-15-;.
What are the key properties of (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane?
(3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane has a molecular weight of 473.62 g/mol, XLogP of 5.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(3,4-dimethoxyphenyl)-3-[(3,5-dimethyl-4-piperidin-4-yl-1H-pyrrol-2-yl)methylidene]-1H-indol-2-one;methane is sourced from PubChem (CID 161461227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).