N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C24H31FN4O3 — CID 143431805

IUPACN-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCO[C@@H](CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CN(C)C
InChIInChI=1S/C24H31FN4O3/c1-14-21(12-19-18-11-16(25)8-9-20(18)28-23(19)30)27-15(2)22(14)24(31)26-10-6-7-17(32-5)13-29(3)4/h8-9,11-12,17,27H,6-7,10,13H2,1-5H3,(H,26,31)(H,28,30)/b19-12-/t17-/m0/s1
InChIKeyQDZTWHNQIFTEKV-LSPINASFSA-N
MW442.54 g/mol
LogP3.35
Rot. Bonds9

About N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 143431805) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID143431805
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC NameN-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCO[C@@H](CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CN(C)C
InChIInChI=1S/C24H31FN4O3/c1-14-21(12-19-18-11-16(25)8-9-20(18)28-23(19)30)27-15(2)22(14)24(31)26-10-6-7-17(32-5)13-29(3)4/h8-9,11-12,17,27H,6-7,10,13H2,1-5H3,(H,26,31)(H,28,30)/b19-12-/t17-/m0/s1
InChIKeyQDZTWHNQIFTEKV-LSPINASFSA-N
XLogP3.35
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

N-[(3S)-4-(dimethylamino)-3-methoxy-4-oxobutyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91458285
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-(3-hydroxybutyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 143059254
N-[(3S)-4-(dimethylamino)-3-hydroxy-4-oxobutyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 11992468
(2S)-4-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxybutanoic acid
CID 11992287
N-[2-[ethyl(methyl)amino]ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 91295175
hydroxylamine;methyl 3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoate
CID 91494445
N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide;ethane
CID 143583029
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
methyl (2S)-3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]-2-hydroxypropanoate
CID 58773270
(Z)-but-2-enedioic acid;N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 162335139
N-[(3R,5R)-3,5-dihydroxy-7-oxooctyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 58773258
2-[3-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]propanoylamino]acetic acid
CID 68843585

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 143431805) is N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is CO[C@@H](CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C)CN(C)C.
What is the InChIKey of N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is QDZTWHNQIFTEKV-LSPINASFSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-14-21(12-19-18-11-16(25)8-9-20(18)28-23(19)30)27-15(2)22(14)24(31)26-10-6-7-17(32-5)13-29(3)4/h8-9,11-12,17,27H,6-7,10,13H2,1-5H3,(H,26,31)(H,28,30)/b19-12-/t17-/m0/s1.
What are the key properties of N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-5-(dimethylamino)-4-methoxypentyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 143431805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).