(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one

C29H31N3O2 — CID 158281530

IUPAC(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1C(=O)CCCN1CCCC1
InChIInChI=1S/C29H31N3O2/c1-19-25(30-20(2)28(19)27(33)11-8-16-32-14-6-7-15-32)18-24-23-13-12-22(17-26(23)31-29(24)34)21-9-4-3-5-10-21/h3-5,9-10,12-13,17-18,30H,6-8,11,14-16H2,1-2H3,(H,31,34)/b24-18-
InChIKeyGKGSGYTVNVDECY-MOHJPFBDSA-N
MW453.59 g/mol
LogP5.85
Rot. Bonds7

About (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one

(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one (PubChem CID 158281530) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one
PubChem CID158281530
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1C(=O)CCCN1CCCC1
InChIInChI=1S/C29H31N3O2/c1-19-25(30-20(2)28(19)27(33)11-8-16-32-14-6-7-15-32)18-24-23-13-12-22(17-26(23)31-29(24)34)21-9-4-3-5-10-21/h3-5,9-10,12-13,17-18,30H,6-8,11,14-16H2,1-2H3,(H,31,34)/b24-18-
InChIKeyGKGSGYTVNVDECY-MOHJPFBDSA-N
XLogP5.85
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.85
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

2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 68789954
3-[2,4-dimethyl-5-[(Z)-(2-oxo-6-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 5329150
5-[(Z)-[6-(2-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2-methyl-4-phenyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 10209317
5-[(Z)-[6-(3-benzamidoanilino)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 11671534
5-[[6-[(3-benzamidophenyl)carbamoylamino]-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 66675416
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
(3Z)-3-[[3,5-dimethyl-4-[3-[(2S)-pyrrolidin-2-yl]propanoyl]-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 158779114
3-[5-[[6-(3-methoxyphenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrol-3-yl]propanoic acid
CID 54475551
(3Z)-3-[[4-[4-(diethylamino)butanoyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-5-(1-phenylpyrazol-4-yl)-1H-indol-2-one
CID 147399703
2,4-dimethyl-5-[(Z)-[2-oxo-6-[3-[[3-(trifluoromethyl)benzoyl]amino]anilino]-1H-indol-3-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
CID 11578370
3-[[3,5-dimethyl-4-(3-oxo-3-piperidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one
CID 69471348
N-[2-(diethylamino)ethyl]-2,4-dimethyl-5-[[2-oxo-6-(5-phenylthiophen-2-yl)-1H-indol-3-ylidene]methyl]-1H-pyrrole-3-carboxamide
CID 123510983

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one (CID 158281530) is (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one is Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1C(=O)CCCN1CCCC1.
What is the InChIKey of (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one?
The InChIKey is GKGSGYTVNVDECY-MOHJPFBDSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-19-25(30-20(2)28(19)27(33)11-8-16-32-14-6-7-15-32)18-24-23-13-12-22(17-26(23)31-29(24)34)21-9-4-3-5-10-21/h3-5,9-10,12-13,17-18,30H,6-8,11,14-16H2,1-2H3,(H,31,34)/b24-18-.
What are the key properties of (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one?
(3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one has a molecular weight of 453.59 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3,5-dimethyl-4-(4-pyrrolidin-1-ylbutanoyl)-1H-pyrrol-2-yl]methylidene]-6-phenyl-1H-indol-2-one is sourced from PubChem (CID 158281530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).