1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid

C21H24N4O4 — CID 46502776

IUPAC1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)n2cc(C(=O)O)ccc12
InChIInChI=1S/C21H24N4O4/c1-22(2)12-17-18-10-7-15(21(26)27)11-24(18)19(13-23(3)4)20(17)14-5-8-16(9-6-14)25(28)29/h5-11H,12-13H2,1-4H3,(H,26,27)
InChIKeyIKNZTEWHWGHFQW-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.34
Rot. Bonds7

About 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid

1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid (PubChem CID 46502776) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid.

Molecular Properties

Compound Name1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid
PubChem CID46502776
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid
SMILESCN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)n2cc(C(=O)O)ccc12
InChIInChI=1S/C21H24N4O4/c1-22(2)12-17-18-10-7-15(21(26)27)11-24(18)19(13-23(3)4)20(17)14-5-8-16(9-6-14)25(28)29/h5-11H,12-13H2,1-4H3,(H,26,27)
InChIKeyIKNZTEWHWGHFQW-UHFFFAOYSA-N
XLogP3.34
TPSA91.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.34
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 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
The IUPAC name of 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid (CID 46502776) is 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid.
What is the SMILES notation for 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
The canonical SMILES for 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid is CN(C)Cc1c(-c2ccc([N+](=O)[O-])cc2)c(CN(C)C)n2cc(C(=O)O)ccc12.
What is the InChIKey of 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
The InChIKey is IKNZTEWHWGHFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-22(2)12-17-18-10-7-15(21(26)27)11-24(18)19(13-23(3)4)20(17)14-5-8-16(9-6-14)25(28)29/h5-11H,12-13H2,1-4H3,(H,26,27).
What are the key properties of 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid?
1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(dimethylamino)methyl]-2-(4-nitrophenyl)indolizine-6-carboxylic acid is sourced from PubChem (CID 46502776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).