phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate

C19H17FN2O4 — CID 174639419

IUPACphenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate
SMILESCCC(C)(C(=O)Oc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2[nH]1
InChIInChI=1S/C19H17FN2O4/c1-3-19(2,18(23)26-13-7-5-4-6-8-13)17-10-12-9-16(22(24)25)14(20)11-15(12)21-17/h4-11,21H,3H2,1-2H3
InChIKeyIOCPIDPKDJWWLV-UHFFFAOYSA-N
MW356.35 g/mol
LogP4.49
Rot. Bonds5

About phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate

phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate (PubChem CID 174639419) has the molecular formula C19H17FN2O4 and a molecular weight of 356.35 g/mol. Its IUPAC name is phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate.

Molecular Properties

Compound Namephenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate
PubChem CID174639419
Molecular FormulaC19H17FN2O4
Molecular Weight356.35 g/mol
Exact Mass356.12
IUPAC Namephenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate
SMILESCCC(C)(C(=O)Oc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2[nH]1
InChIInChI=1S/C19H17FN2O4/c1-3-19(2,18(23)26-13-7-5-4-6-8-13)17-10-12-9-16(22(24)25)14(20)11-15(12)21-17/h4-11,21H,3H2,1-2H3
InChIKeyIOCPIDPKDJWWLV-UHFFFAOYSA-N
XLogP4.49
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
CID 67354263
2-methyl-2-(5-nitro-1H-indol-2-yl)pentanoic acid
CID 118322158
2-(2,5-difluoro-4-nitrophenyl)-2-methylpropanoic acid
CID 142721368
1-benzylsulfanyl-2-[5-nitro-6-(trifluoromethyl)-1H-indol-2-yl]propan-2-ol
CID 11538789
(4-phenylphenyl) 2-methyl-2-nitrobutanoate
CID 89476105
N-(4-fluoro-3-nitrophenyl)-2,2-dimethylbutanamide
CID 1147566
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161
acetic acid;1,2,4-trifluoro-5-nitrobenzene
CID 174830046
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608
(3,4-dinitrophenyl) phenyl carbonate
CID 71371152
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate?
The IUPAC name of phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate (CID 174639419) is phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate.
What is the SMILES notation for phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate?
The canonical SMILES for phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate is CCC(C)(C(=O)Oc1ccccc1)c1cc2cc([N+](=O)[O-])c(F)cc2[nH]1.
What is the InChIKey of phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate?
The InChIKey is IOCPIDPKDJWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4/c1-3-19(2,18(23)26-13-7-5-4-6-8-13)17-10-12-9-16(22(24)25)14(20)11-15(12)21-17/h4-11,21H,3H2,1-2H3.
What are the key properties of phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate?
phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate has a molecular weight of 356.35 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(6-fluoro-5-nitro-1H-indol-2-yl)-2-methylbutanoate is sourced from PubChem (CID 174639419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).