methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate

C19H16N2O5 — CID 1314031

IUPACmethyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C19H16N2O5/c1-12(13-7-9-14(10-8-13)21(24)25)18(22)20-11-16(19(23)26-2)15-5-3-4-6-17(15)20/h3-12H,1-2H3/t12-/m1/s1
InChIKeyIWGRYICHKWTVPG-GFCCVEGCSA-N
MW352.35 g/mol
LogP3.78
Rot. Bonds4

About methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate

methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate (PubChem CID 1314031) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate
PubChem CID1314031
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Namemethyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate
SMILESCOC(=O)c1cn(C(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C19H16N2O5/c1-12(13-7-9-14(10-8-13)21(24)25)18(22)20-11-16(19(23)26-2)15-5-3-4-6-17(15)20/h3-12H,1-2H3/t12-/m1/s1
InChIKeyIWGRYICHKWTVPG-GFCCVEGCSA-N
XLogP3.78
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 1-[(2R)-2-(4-methoxyphenoxy)propanoyl]indole-3-carboxylate
CID 2202954
methyl 1-[2-(4-fluorophenoxy)propanoyl]indole-3-carboxylate
CID 133167372
methyl 1-[(2R)-2-(3-methylphenoxy)propanoyl]indole-3-carboxylate
CID 98825918
methyl 1-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]indole-3-carboxylate
CID 46650973
methyl 4,5-dimethoxy-2-[[(2S)-2-(4-nitrophenyl)propanoyl]amino]benzoate
CID 1313519
methyl 1-(4-oxopentanoyl)indole-3-carboxylate
CID 46243075
1-O-[2,2-bis(4-nitrophenyl)ethyl] 3-O-ethyl 4-oxoquinoline-1,3-dicarboxylate
CID 14261776
methyl 1-(2-methylsulfanylbenzoyl)indole-3-carboxylate
CID 8795582
methyl 1-[2-(4-chloro-3-methylphenoxy)propanoyl]indole-3-carboxylate
CID 17308648
methyl 1-(4-methoxybenzoyl)indole-3-carboxylate
CID 704184
methyl 1-(4-iodobenzoyl)indole-3-carboxylate
CID 1154177
methyl 1-[2-(3-methoxyphenoxy)butanoyl]indole-3-carboxylate
CID 133167411

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate?
The IUPAC name of methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate (CID 1314031) is methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate?
The canonical SMILES for methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate is COC(=O)c1cn(C(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate?
The InChIKey is IWGRYICHKWTVPG-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12(13-7-9-14(10-8-13)21(24)25)18(22)20-11-16(19(23)26-2)15-5-3-4-6-17(15)20/h3-12H,1-2H3/t12-/m1/s1.
What are the key properties of methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate?
methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate has a molecular weight of 352.35 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R)-2-(4-nitrophenyl)propanoyl]indole-3-carboxylate is sourced from PubChem (CID 1314031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).