4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide

C28H27FN4O3 — CID 46391919

IUPAC4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)c3[nH]c4ccc(C)cc4c3NC(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H27FN4O3/c1-18-3-12-24-23(17-18)25(31-27(34)19-4-6-20(29)7-5-19)26(30-24)28(35)33-15-13-32(14-16-33)21-8-10-22(36-2)11-9-21/h3-12,17,30H,13-16H2,1-2H3,(H,31,34)
InChIKeyKPSOCIPLRWNOAJ-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.84
Rot. Bonds5

About 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide

4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide (PubChem CID 46391919) has the molecular formula C28H27FN4O3 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide
PubChem CID46391919
Molecular FormulaC28H27FN4O3
Molecular Weight486.55 g/mol
Exact Mass486.21
IUPAC Name4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide
SMILESCOc1ccc(N2CCN(C(=O)c3[nH]c4ccc(C)cc4c3NC(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H27FN4O3/c1-18-3-12-24-23(17-18)25(31-27(34)19-4-6-20(29)7-5-19)26(30-24)28(35)33-15-13-32(14-16-33)21-8-10-22(36-2)11-9-21/h3-12,17,30H,13-16H2,1-2H3,(H,31,34)
InChIKeyKPSOCIPLRWNOAJ-UHFFFAOYSA-N
XLogP4.84
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide
CID 46391863
4-fluoro-N-[5-methyl-2-(4-methylpiperidine-1-carbonyl)-1H-indol-3-yl]benzamide
CID 46391926
N'-(4-fluorobenzoyl)-4-(4-methoxyphenyl)piperazine-1-carbohydrazide
CID 18144093
4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-benzofuran-3-yl]benzamide
CID 20925911
methyl 3-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-5-methyl-1H-indole-2-carboxylate
CID 5173490
3-methyl-N-[2-[4-(3-methylphenyl)piperazine-1-carbonyl]-1H-indol-3-yl]benzamide
CID 46391982
N'-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutanoyl]-4-methoxybenzohydrazide
CID 4528259
2-(5-fluoro-2-methyl-1H-indol-3-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 113211873
[4-(4-methoxyphenyl)piperazin-1-yl]-(6-methyl-1H-indol-2-yl)methanone
CID 113207332
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-1H-indole-5-carboxamide
CID 71116278
methyl 3-[(3-methoxybenzoyl)amino]-5-methyl-1H-indole-2-carboxylate
CID 946980
3,5-dimethoxy-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2947044

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide (CID 46391919) is 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide is COc1ccc(N2CCN(C(=O)c3[nH]c4ccc(C)cc4c3NC(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide?
The InChIKey is KPSOCIPLRWNOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O3/c1-18-3-12-24-23(17-18)25(31-27(34)19-4-6-20(29)7-5-19)26(30-24)28(35)33-15-13-32(14-16-33)21-8-10-22(36-2)11-9-21/h3-12,17,30H,13-16H2,1-2H3,(H,31,34).
What are the key properties of 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide?
4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide has a molecular weight of 486.55 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-indol-3-yl]benzamide is sourced from PubChem (CID 46391919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).