methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate

C19H20N2O4 — CID 25001016

IUPACmethyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(C[C@H](c1ccccc1)N1CCc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C19H20N2O4/c1-25-19(22)18(21(23)24)13-17(14-7-3-2-4-8-14)20-12-11-15-9-5-6-10-16(15)20/h2-10,17-18H,11-13H2,1H3/t17-,18?/m1/s1
InChIKeyKQAMHZWHRMQGRK-QNSVNVJESA-N
MW340.38 g/mol
LogP3.00
Rot. Bonds6

About methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate

methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate (PubChem CID 25001016) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
PubChem CID25001016
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Namemethyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate
SMILESCOC(=O)C(C[C@H](c1ccccc1)N1CCc2ccccc21)[N+](=O)[O-]
InChIInChI=1S/C19H20N2O4/c1-25-19(22)18(21(23)24)13-17(14-7-3-2-4-8-14)20-12-11-15-9-5-6-10-16(15)20/h2-10,17-18H,11-13H2,1H3/t17-,18?/m1/s1
InChIKeyKQAMHZWHRMQGRK-QNSVNVJESA-N
XLogP3.00
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
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

methyl 2-nitro-4-phenyl-4-piperidin-1-ylbutanoate
CID 102395785
4-(2,3-dihydroindol-1-yl)-4-phenylbutan-2-one
CID 82133752
3-(2,3-dihydroindol-1-yl)-3-phenylpropanethioamide
CID 62779934
methyl (4S)-4-anilino-2-nitro-4-phenylbutanoate
CID 102395776
3-[[2-(2,3-dihydroindol-1-yl)-2-phenylacetyl]amino]propanamide
CID 122143195
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
3-amino-N-[2-(2,3-dihydroindol-1-yl)propyl]-3-phenylpropanamide;dihydrochloride
CID 119953257
2-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylethanol
CID 155093221
(2S)-2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-phenylacetyl]amino]propanamide
CID 124616246
(2S)-2-[[(2R)-2-(2,3-dihydroindol-1-yl)-2-phenylacetyl]amino]propanamide
CID 124616245
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996860
[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
CID 7497567

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate?
The IUPAC name of methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate (CID 25001016) is methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate.
What is the SMILES notation for methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate?
The canonical SMILES for methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate is COC(=O)C(C[C@H](c1ccccc1)N1CCc2ccccc21)[N+](=O)[O-].
What is the InChIKey of methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate?
The InChIKey is KQAMHZWHRMQGRK-QNSVNVJESA-N. The full InChI is InChI=1S/C19H20N2O4/c1-25-19(22)18(21(23)24)13-17(14-7-3-2-4-8-14)20-12-11-15-9-5-6-10-16(15)20/h2-10,17-18H,11-13H2,1H3/t17-,18?/m1/s1.
What are the key properties of methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate?
methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate has a molecular weight of 340.38 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-(2,3-dihydroindol-1-yl)-2-nitro-4-phenylbutanoate is sourced from PubChem (CID 25001016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).