(2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one

C20H18N2O4 — CID 139231235

IUPAC(2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one
SMILESCOc1ccc2c(c1)cc1n2C(=O)[C@@H](Cc2ccccc2)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-26-15-7-8-18-14(10-15)11-19-17(12-21(24)25)16(20(23)22(18)19)9-13-5-3-2-4-6-13/h2-8,10-11,16-17H,9,12H2,1H3/t16-,17+/m0/s1
InChIKeyHXBDAXZDLGBQAQ-DLBZAZTESA-N
MW350.37 g/mol
LogP3.52
Rot. Bonds5

About (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one

(2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one (PubChem CID 139231235) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one.

Molecular Properties

Compound Name(2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one
PubChem CID139231235
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one
SMILESCOc1ccc2c(c1)cc1n2C(=O)[C@@H](Cc2ccccc2)[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C20H18N2O4/c1-26-15-7-8-18-14(10-15)11-19-17(12-21(24)25)16(20(23)22(18)19)9-13-5-3-2-4-6-13/h2-8,10-11,16-17H,9,12H2,1H3/t16-,17+/m0/s1
InChIKeyHXBDAXZDLGBQAQ-DLBZAZTESA-N
XLogP3.52
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one?
The IUPAC name of (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one (CID 139231235) is (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one.
What is the SMILES notation for (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one?
The canonical SMILES for (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one is COc1ccc2c(c1)cc1n2C(=O)[C@@H](Cc2ccccc2)[C@H]1C[N+](=O)[O-].
What is the InChIKey of (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one?
The InChIKey is HXBDAXZDLGBQAQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H18N2O4/c1-26-15-7-8-18-14(10-15)11-19-17(12-21(24)25)16(20(23)22(18)19)9-13-5-3-2-4-6-13/h2-8,10-11,16-17H,9,12H2,1H3/t16-,17+/m0/s1.
What are the key properties of (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one?
(2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one has a molecular weight of 350.37 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-benzyl-6-methoxy-3-(nitromethyl)-2,3-dihydropyrrolo[1,2-a]indol-1-one is sourced from PubChem (CID 139231235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).