1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea

C23H30FN5O — CID 51696860

IUPAC1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN([C@@H](CNC(=O)Nc2ccc(F)cc2)c2ccc3c(c2)CCN3C)CC1
InChIInChI=1S/C23H30FN5O/c1-27-11-13-29(14-12-27)22(17-3-8-21-18(15-17)9-10-28(21)2)16-25-23(30)26-20-6-4-19(24)5-7-20/h3-8,15,22H,9-14,16H2,1-2H3,(H2,25,26,30)/t22-/m0/s1
InChIKeyMYMJCNGKUWIZJJ-QFIPXVFZSA-N
MW411.53 g/mol
LogP2.93
Rot. Bonds5

About 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea

1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea (PubChem CID 51696860) has the molecular formula C23H30FN5O and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
PubChem CID51696860
Molecular FormulaC23H30FN5O
Molecular Weight411.53 g/mol
Exact Mass411.24
IUPAC Name1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
SMILESCN1CCN([C@@H](CNC(=O)Nc2ccc(F)cc2)c2ccc3c(c2)CCN3C)CC1
InChIInChI=1S/C23H30FN5O/c1-27-11-13-29(14-12-27)22(17-3-8-21-18(15-17)9-10-28(21)2)16-25-23(30)26-20-6-4-19(24)5-7-20/h3-8,15,22H,9-14,16H2,1-2H3,(H2,25,26,30)/t22-/m0/s1
InChIKeyMYMJCNGKUWIZJJ-QFIPXVFZSA-N
XLogP2.93
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 51640961
N-ethyl-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576915
1-(2-ethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea
CID 51696890
1-(3,5-dimethoxyphenyl)-3-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]urea
CID 51696853
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]urea
CID 51696842
N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890634
N'-(2,4-difluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 51640989
N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N'-phenyloxamide
CID 51449135
N'-(3-methoxyphenyl)-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802024
N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577854
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 30575872
N-(2-methoxyethyl)-N'-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30576639

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea (CID 51696860) is 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea is CN1CCN([C@@H](CNC(=O)Nc2ccc(F)cc2)c2ccc3c(c2)CCN3C)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
The InChIKey is MYMJCNGKUWIZJJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30FN5O/c1-27-11-13-29(14-12-27)22(17-3-8-21-18(15-17)9-10-28(21)2)16-25-23(30)26-20-6-4-19(24)5-7-20/h3-8,15,22H,9-14,16H2,1-2H3,(H2,25,26,30)/t22-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea?
1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea has a molecular weight of 411.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]urea is sourced from PubChem (CID 51696860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).