ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide

C31H37FN4O2 — CID 142153465

IUPACethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
SMILESCC.Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c(C(=O)NCCCN2CCCC2)c1C
InChIInChI=1S/C29H31FN4O2.C2H6/c1-18-19(2)32-25(26(18)29(36)31-12-7-15-34-13-3-4-14-34)17-23-27-22(20-8-5-9-21(30)16-20)10-6-11-24(27)33-28(23)35;1-2/h5-6,8-11,16-17,32H,3-4,7,12-15H2,1-2H3,(H,31,36)(H,33,35);1-2H3/b23-17-;
InChIKeyOGOWQVICXGXTRZ-AHKBEGBGSA-N
MW516.66 g/mol
LogP6.17
Rot. Bonds7

About ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide

ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (PubChem CID 142153465) has the molecular formula C31H37FN4O2 and a molecular weight of 516.66 g/mol. Its IUPAC name is ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Nameethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
PubChem CID142153465
Molecular FormulaC31H37FN4O2
Molecular Weight516.66 g/mol
Exact Mass516.29
IUPAC Nameethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide
SMILESCC.Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c(C(=O)NCCCN2CCCC2)c1C
InChIInChI=1S/C29H31FN4O2.C2H6/c1-18-19(2)32-25(26(18)29(36)31-12-7-15-34-13-3-4-14-34)17-23-27-22(20-8-5-9-21(30)16-20)10-6-11-24(27)33-28(23)35;1-2/h5-6,8-11,16-17,32H,3-4,7,12-15H2,1-2H3,(H,31,36)(H,33,35);1-2H3/b23-17-;
InChIKeyOGOWQVICXGXTRZ-AHKBEGBGSA-N
XLogP6.17
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

N-[2-(dimethylamino)ethyl]-5-[[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 139993770
3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-4-(3-fluorophenyl)-1H-indol-2-one
CID 24942647
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
2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-3-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-4-one
CID 24742095
5-methyl-2-[[2-oxo-4-[4-(trifluoromethoxy)phenyl]-1H-indol-3-ylidene]methyl]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrole-3-carboxamide
CID 72637570
5-[[4-(3-chlorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-N-[2-(diethylamino)ethyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 24941318
ethanol;N-ethylacetamide;3-[(3Z)-3-[(3-methyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 142153237
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
3-[4-(4-chlorophenyl)sulfonyl-2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-5-methyl-1H-pyrrol-3-yl]propanoic acid
CID 11192294
3-[[3,5-dimethyl-4-(2-pyrrolidin-1-ylethylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 123450026
N-[3-(2-hydroxy-1,3-diazinan-1-yl)propyl]-2,4-dimethyl-5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxamide
CID 149170463
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

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide (CID 142153465) is ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide is CC.Cc1[nH]c(/C=C2\C(=O)Nc3cccc(-c4cccc(F)c4)c32)c(C(=O)NCCCN2CCCC2)c1C.
What is the InChIKey of ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
The InChIKey is OGOWQVICXGXTRZ-AHKBEGBGSA-N. The full InChI is InChI=1S/C29H31FN4O2.C2H6/c1-18-19(2)32-25(26(18)29(36)31-12-7-15-34-13-3-4-14-34)17-23-27-22(20-8-5-9-21(30)16-20)10-6-11-24(27)33-28(23)35;1-2/h5-6,8-11,16-17,32H,3-4,7,12-15H2,1-2H3,(H,31,36)(H,33,35);1-2H3/b23-17-;.
What are the key properties of ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide?
ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide has a molecular weight of 516.66 g/mol, XLogP of 6.17, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(Z)-[4-(3-fluorophenyl)-2-oxo-1H-indol-3-ylidene]methyl]-4,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142153465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).