methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate

C24H27FN4O3 — CID 5173490

IUPACmethyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-15-4-9-20-19(14-15)21(22(26-20)24(31)32-3)27-23(30)16(2)28-10-12-29(13-11-28)18-7-5-17(25)6-8-18/h4-9,14,16,26H,10-13H2,1-3H3,(H,27,30)
InChIKeyORYGXCSBPGCFBA-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.55
Rot. Bonds5

About methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate

methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate (PubChem CID 5173490) has the molecular formula C24H27FN4O3 and a molecular weight of 438.50 g/mol. Its IUPAC name is methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate
PubChem CID5173490
Molecular FormulaC24H27FN4O3
Molecular Weight438.50 g/mol
Exact Mass438.21
IUPAC Namemethyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H27FN4O3/c1-15-4-9-20-19(14-15)21(22(26-20)24(31)32-3)27-23(30)16(2)28-10-12-29(13-11-28)18-7-5-17(25)6-8-18/h4-9,14,16,26H,10-13H2,1-3H3,(H,27,30)
InChIKeyORYGXCSBPGCFBA-UHFFFAOYSA-N
XLogP3.55
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431310
N-(4-fluorophenyl)-2-[4-(4-methylphenyl)piperazin-1-yl]propanamide
CID 46043327
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9431483
ethyl 3-[2-(2,6-dimethylmorpholin-4-yl)propanoylamino]-5-fluoro-1H-indole-2-carboxylate
CID 4301589
4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide
CID 46391919
methyl 4-methoxy-3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3809480
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 18078500
ethyl 5-fluoro-3-[2-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoylamino]-1H-indole-2-carboxylate
CID 3767613
methyl 5-methyl-3-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]-1H-indole-2-carboxylate
CID 2005543
methyl 5-bromo-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-1H-indole-2-carboxylate
CID 3774156
4-chloro-N-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide
CID 46391863
N-(2-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 51167962

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate?
The IUPAC name of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate (CID 5173490) is methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate?
The canonical SMILES for methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)C(C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate?
The InChIKey is ORYGXCSBPGCFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3/c1-15-4-9-20-19(14-15)21(22(26-20)24(31)32-3)27-23(30)16(2)28-10-12-29(13-11-28)18-7-5-17(25)6-8-18/h4-9,14,16,26H,10-13H2,1-3H3,(H,27,30).
What are the key properties of methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate?
methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate has a molecular weight of 438.50 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate is sourced from PubChem (CID 5173490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).