[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

C20H18FN3O5 — CID 3466993

IUPAC[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN3O5/c21-16-9-8-14(10-18(16)24(27)28)23-19(25)12-29-20(26)7-3-4-13-11-22-17-6-2-1-5-15(13)17/h1-2,5-6,8-11,22H,3-4,7,12H2,(H,23,25)
InChIKeyOOAHVQHGOXNXOJ-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.72
Rot. Bonds8

About [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate

[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (PubChem CID 3466993) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.

Molecular Properties

Compound Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
PubChem CID3466993
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
SMILESO=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C20H18FN3O5/c21-16-9-8-14(10-18(16)24(27)28)23-19(25)12-29-20(26)7-3-4-13-11-22-17-6-2-1-5-15(13)17/h1-2,5-6,8-11,22H,3-4,7,12H2,(H,23,25)
InChIKeyOOAHVQHGOXNXOJ-UHFFFAOYSA-N
XLogP3.72
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7958788
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7662689
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 3485134
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(1H-indol-3-yl)butanoate
CID 3422352
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
[2-(5-acetamido-2-methoxyanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 9016765
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7541618
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 41427385
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 4175915
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 7776180
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2604349

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The IUPAC name of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate (CID 3466993) is [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate.
What is the SMILES notation for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The canonical SMILES for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is O=C(COC(=O)CCCc1c[nH]c2ccccc12)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
The InChIKey is OOAHVQHGOXNXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c21-16-9-8-14(10-18(16)24(27)28)23-19(25)12-29-20(26)7-3-4-13-11-22-17-6-2-1-5-15(13)17/h1-2,5-6,8-11,22H,3-4,7,12H2,(H,23,25).
What are the key properties of [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate?
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate has a molecular weight of 399.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate is sourced from PubChem (CID 3466993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).