methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate

C16H21N3O5 — CID 56645375

IUPACmethyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C(N)=O)c21
InChIInChI=1S/C16H21N3O5/c1-10(19(22)23)7-11-8-12-3-5-18(6-4-14(20)24-2)15(12)13(9-11)16(17)21/h8-10H,3-7H2,1-2H3,(H2,17,21)
InChIKeyHNBDHCMTXZSEJP-UHFFFAOYSA-N
MW335.36 g/mol
LogP0.92
Rot. Bonds7

About methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate

methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate (PubChem CID 56645375) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate
PubChem CID56645375
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Namemethyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate
SMILESCOC(=O)CCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C(N)=O)c21
InChIInChI=1S/C16H21N3O5/c1-10(19(22)23)7-11-8-12-3-5-18(6-4-14(20)24-2)15(12)13(9-11)16(17)21/h8-10H,3-7H2,1-2H3,(H2,17,21)
InChIKeyHNBDHCMTXZSEJP-UHFFFAOYSA-N
XLogP0.92
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.92
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate?
The IUPAC name of methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate (CID 56645375) is methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate?
The canonical SMILES for methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate is COC(=O)CCN1CCc2cc(CC(C)[N+](=O)[O-])cc(C(N)=O)c21.
What is the InChIKey of methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate?
The InChIKey is HNBDHCMTXZSEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-10(19(22)23)7-11-8-12-3-5-18(6-4-14(20)24-2)15(12)13(9-11)16(17)21/h8-10H,3-7H2,1-2H3,(H2,17,21).
What are the key properties of methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate?
methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate has a molecular weight of 335.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-carbamoyl-5-(2-nitropropyl)-2,3-dihydroindol-1-yl]propanoate is sourced from PubChem (CID 56645375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).