N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide

C23H28FN5O2 — CID 54759606

IUPACN-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-
InChIKeyNSKYYUZMAXEZIR-AQTBWJFISA-N
MW425.51 g/mol
LogP2.84
Rot. Bonds5

About N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide

N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 54759606) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID54759606
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC NameN-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1
InChIInChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-
InChIKeyNSKYYUZMAXEZIR-AQTBWJFISA-N
XLogP2.84
TPSA80.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide with MolForge

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Related Compounds

2-(dimethylamino)-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
CID 54759973
3-[[3,5-dimethyl-4-(2-morpholin-4-ylethylamino)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 123669494
(3Z)-3-[[3,5-dimethyl-4-(2-oxo-4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-5-fluoro-1H-indol-2-one
CID 152926189
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
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[2-hydroxy-4-(4-methylpiperazin-1-yl)-4-oxobutyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 72967852
(3Z)-3-[[4-[(2-chloroacetyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-1H-indole-5-carboxamide
CID 165412469
N-[5-[(Z)-(6-fluoro-3-oxo-1,2-dihydroisoquinolin-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-N-methyl-3-(4-methylpiperazin-1-yl)propanamide
CID 129206840
tert-butyl 3-[[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]amino]methyl]piperidine-1-carboxylate
CID 135191448
2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]acetamide
CID 169086097
9-[4-[2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]amino]-2-oxoethyl]piperazin-1-yl]nonanamide
CID 175924646
N-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]-3-piperidin-1-ylpropanamide
CID 146036435
5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(2-hydroxy-3-morpholin-4-yl-3-oxopropyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 73171800

Frequently Asked Questions

What is the IUPAC name of N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide (CID 54759606) is N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1.
What is the InChIKey of N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is NSKYYUZMAXEZIR-AQTBWJFISA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-14-20(13-18-17-12-16(24)4-5-19(17)26-23(18)31)25-15(2)22(14)27-21(30)6-7-29-10-8-28(3)9-11-29/h4-5,12-13,25H,6-11H2,1-3H3,(H,26,31)(H,27,30)/b18-13-.
What are the key properties of N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide?
N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 425.51 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 54759606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).