5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C32H36FN5O4 — CID 177308973

IUPAC5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(CNCCCC(=O)N2CC[C@H](NC(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)C2)cc1
InChIInChI=1S/C32H36FN5O4/c1-19-28(16-26-25-15-22(33)8-11-27(25)37-31(26)40)35-20(2)30(19)32(41)36-23-12-14-38(18-23)29(39)5-4-13-34-17-21-6-9-24(42-3)10-7-21/h6-11,15-16,23,34-35H,4-5,12-14,17-18H2,1-3H3,(H,36,41)(H,37,40)/b26-16-/t23-/m0/s1
InChIKeyBUBBEDRHWDALPG-DGMIEQENSA-N
MW573.67 g/mol
LogP4.17
Rot. Bonds10

About 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 177308973) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID177308973
Molecular FormulaC32H36FN5O4
Molecular Weight573.67 g/mol
Exact Mass573.28
IUPAC Name5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCOc1ccc(CNCCCC(=O)N2CC[C@H](NC(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)C2)cc1
InChIInChI=1S/C32H36FN5O4/c1-19-28(16-26-25-15-22(33)8-11-27(25)37-31(26)40)35-20(2)30(19)32(41)36-23-12-14-38(18-23)29(39)5-4-13-34-17-21-6-9-24(42-3)10-7-21/h6-11,15-16,23,34-35H,4-5,12-14,17-18H2,1-3H3,(H,36,41)(H,37,40)/b26-16-/t23-/m0/s1
InChIKeyBUBBEDRHWDALPG-DGMIEQENSA-N
XLogP4.17
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.67
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (3S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]pyrrolidine-1-carboxylate
CID 58432560
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[(3S)-1-(trideuterio(113C)methylcarbamoyl)pyrrolidin-3-yl]-1H-pyrrole-3-carboxamide
CID 169439545
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[1-(2-hydroxyethyl)piperidin-4-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 59215968
benzyl 4-aminopiperidine-1-carboxylate;benzyl 4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]piperidine-1-carboxylate;benzyl 4-methylpiperidine-1-carboxylate
CID 123796149
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[1-(6-methyl-3-pyridinyl)piperidin-4-yl]-1H-pyrrole-3-carboxamide
CID 59215923
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90777869
N-[6-(2-amino-4-methoxyanilino)-6-oxohexyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 68848126
N-[(2S)-1,5-dimorpholin-4-yl-1,5-dioxopentan-2-yl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 90851612
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-(pyridin-4-ylmethyl)-1H-pyrrole-3-carboxamide
CID 5329109
N-(3-amino-3-oxopropyl)-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 71035266
4-[2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethoxy]benzoic acid
CID 67099473
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(2H-pyridin-1-yl)ethyl]-1H-pyrrole-3-carboxamide
CID 131723910

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 177308973) is 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is COc1ccc(CNCCCC(=O)N2CC[C@H](NC(=O)c3c(C)[nH]c(/C=C4\C(=O)Nc5ccc(F)cc54)c3C)C2)cc1.
What is the InChIKey of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is BUBBEDRHWDALPG-DGMIEQENSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-19-28(16-26-25-15-22(33)8-11-27(25)37-31(26)40)35-20(2)30(19)32(41)36-23-12-14-38(18-23)29(39)5-4-13-34-17-21-6-9-24(42-3)10-7-21/h6-11,15-16,23,34-35H,4-5,12-14,17-18H2,1-3H3,(H,36,41)(H,37,40)/b26-16-/t23-/m0/s1.
What are the key properties of 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 573.67 g/mol, XLogP of 4.17, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(3S)-1-[4-[(4-methoxyphenyl)methylamino]butanoyl]pyrrolidin-3-yl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 177308973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).