[(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone

C15H19N3O4 — CID 141233004

IUPAC[(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone
SMILES[2H]CN1CCC[C@H]1C(=O)N1CCc2cc(OC)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H19N3O4/c1-16-6-3-4-11(16)15(19)17-7-5-10-8-14(22-2)13(18(20)21)9-12(10)17/h8-9,11H,3-7H2,1-2H3/t11-/m0/s1/i1D
InChIKeySVZMICOXNSLUAR-YUGCEPSCSA-N
MW306.34 g/mol
LogP1.59
Rot. Bonds4

About [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone

[(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone (PubChem CID 141233004) has the molecular formula C15H19N3O4 and a molecular weight of 306.34 g/mol. Its IUPAC name is [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone
PubChem CID141233004
Molecular FormulaC15H19N3O4
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name[(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone
SMILES[2H]CN1CCC[C@H]1C(=O)N1CCc2cc(OC)c([N+](=O)[O-])cc21
InChIInChI=1S/C15H19N3O4/c1-16-6-3-4-11(16)15(19)17-7-5-10-8-14(22-2)13(18(20)21)9-12(10)17/h8-9,11H,3-7H2,1-2H3/t11-/m0/s1/i1D
InChIKeySVZMICOXNSLUAR-YUGCEPSCSA-N
XLogP1.59
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.59
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

(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)-[(2R)-1-methylpyrrolidin-2-yl]methanone
CID 67315877
(6-amino-5-methoxy-2,3-dihydroindol-1-yl)-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 67316189
(6-amino-2,3-dihydroindol-1-yl)-[(2S)-1-methylpyrrolidin-2-yl]methanone
CID 141303250
2-(5-methyl-6-nitro-2,3-dihydroindole-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120977505
3-[1-(2-fluoro-5-methoxy-4-nitrophenyl)pyrrolidin-2-yl]propan-1-ol
CID 107260597
2-(7-methoxy-6-nitro-3,4-dihydro-2H-quinolin-1-yl)acetic acid
CID 167322933
4-(7-methoxy-6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)morpholine
CID 134427446
1-[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-2-yl]ethanone
CID 107260082
5-methoxy-1-(4-methylphenyl)sulfonyl-6-nitro-2,3-dihydroindole
CID 59442060
2-deuterio-1-[5-methoxy-6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethanone
CID 175813762
2,3-dihydroindol-1-yl-(4-methoxy-3-nitrophenyl)methanone
CID 786941
6-methoxy-7-nitro-2-(2-oxo-2-pyrrolidin-1-ylacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 58147680

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone (CID 141233004) is [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone is [2H]CN1CCC[C@H]1C(=O)N1CCc2cc(OC)c([N+](=O)[O-])cc21.
What is the InChIKey of [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone?
The InChIKey is SVZMICOXNSLUAR-YUGCEPSCSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-16-6-3-4-11(16)15(19)17-7-5-10-8-14(22-2)13(18(20)21)9-12(10)17/h8-9,11H,3-7H2,1-2H3/t11-/m0/s1/i1D.
What are the key properties of [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone?
[(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone has a molecular weight of 306.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(deuteriomethyl)pyrrolidin-2-yl]-(5-methoxy-6-nitro-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 141233004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).