(1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

C35H26N2O7 — CID 46924659

IUPAC(1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCOc1cccc([C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=CC3C23C(=O)c2ccccc2C3=O)c1OC
InChIInChI=1S/C35H26N2O7/c1-43-27-13-7-11-25(32(27)44-2)29-30(31(38)21-14-17-22(18-15-21)37(41)42)36-26-12-6-3-8-20(26)16-19-28(36)35(29)33(39)23-9-4-5-10-24(23)34(35)40/h3-19,28-30H,1-2H3/t28?,29-,30+/m0/s1
InChIKeyNZVAGZHYYLOOGZ-YHCMTOLSSA-N
MW586.60 g/mol
LogP5.93
Rot. Bonds6

About (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione

(1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (PubChem CID 46924659) has the molecular formula C35H26N2O7 and a molecular weight of 586.60 g/mol. Its IUPAC name is (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.

Molecular Properties

Compound Name(1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
PubChem CID46924659
Molecular FormulaC35H26N2O7
Molecular Weight586.60 g/mol
Exact Mass586.17
IUPAC Name(1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
SMILESCOc1cccc([C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=CC3C23C(=O)c2ccccc2C3=O)c1OC
InChIInChI=1S/C35H26N2O7/c1-43-27-13-7-11-25(32(27)44-2)29-30(31(38)21-14-17-22(18-15-21)37(41)42)36-26-12-6-3-8-20(26)16-19-28(36)35(29)33(39)23-9-4-5-10-24(23)34(35)40/h3-19,28-30H,1-2H3/t28?,29-,30+/m0/s1
InChIKeyNZVAGZHYYLOOGZ-YHCMTOLSSA-N
XLogP5.93
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The IUPAC name of (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione (CID 46924659) is (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione.
What is the SMILES notation for (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The canonical SMILES for (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is COc1cccc([C@H]2[C@H](C(=O)c3ccc([N+](=O)[O-])cc3)N3c4ccccc4C=CC3C23C(=O)c2ccccc2C3=O)c1OC.
What is the InChIKey of (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
The InChIKey is NZVAGZHYYLOOGZ-YHCMTOLSSA-N. The full InChI is InChI=1S/C35H26N2O7/c1-43-27-13-7-11-25(32(27)44-2)29-30(31(38)21-14-17-22(18-15-21)37(41)42)36-26-12-6-3-8-20(26)16-19-28(36)35(29)33(39)23-9-4-5-10-24(23)34(35)40/h3-19,28-30H,1-2H3/t28?,29-,30+/m0/s1.
What are the key properties of (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione?
(1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione has a molecular weight of 586.60 g/mol, XLogP of 5.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-2-(2,3-dimethoxyphenyl)-1-(4-nitrobenzoyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione is sourced from PubChem (CID 46924659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).