2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine

C32H25N3O5 — CID 163740121

IUPAC2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine
SMILESCc1c(C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)c2ccccc2n1C.c1ccc(-c2cc3ccccn3c2)cc1
InChIInChI=1S/C18H14N2O5.C14H11N/c1-10-15(11-6-3-4-8-13(11)19(10)2)17(21)12-7-5-9-14(20(24)25)16(12)18(22)23;1-2-6-12(7-3-1)13-10-14-8-4-5-9-15(14)11-13/h3-9H,1-2H3,(H,22,23);1-11H
InChIKeyLHAIAYITOKWVPI-UHFFFAOYSA-N
MW531.57 g/mol
LogP6.93
Rot. Bonds5

About 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine

2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine (PubChem CID 163740121) has the molecular formula C32H25N3O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine.

Molecular Properties

Compound Name2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine
PubChem CID163740121
Molecular FormulaC32H25N3O5
Molecular Weight531.57 g/mol
Exact Mass531.18
IUPAC Name2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine
SMILESCc1c(C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)c2ccccc2n1C.c1ccc(-c2cc3ccccn3c2)cc1
InChIInChI=1S/C18H14N2O5.C14H11N/c1-10-15(11-6-3-4-8-13(11)19(10)2)17(21)12-7-5-9-14(20(24)25)16(12)18(22)23;1-2-6-12(7-3-1)13-10-14-8-4-5-9-15(14)11-13/h3-9H,1-2H3,(H,22,23);1-11H
InChIKeyLHAIAYITOKWVPI-UHFFFAOYSA-N
XLogP6.93
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 56.93
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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Related Compounds

2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine
CID 163932663
(1,2-dimethylindol-3-yl)-(1-methylindol-3-yl)methanone
CID 23544603
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
CID 70569621
CID 70569621
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
CID 154150793
1,2-dimethyl-6-nitroindole-3-carboxylic acid
CID 105493943
[2-(diethylamino)phenyl]-phenylmethanone;2-phenylindolizine
CID 20536957
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
1-(4-bromo-3-nitrobenzoyl)-2-methylindole-3-carboxylic acid
CID 91690799
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 18228397
(2-chlorophenyl)-(1-methyl-2-phenylindol-3-yl)methanone
CID 154119569

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine?
The IUPAC name of 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine (CID 163740121) is 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine.
What is the SMILES notation for 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine?
The canonical SMILES for 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine is Cc1c(C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)c2ccccc2n1C.c1ccc(-c2cc3ccccn3c2)cc1.
What is the InChIKey of 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine?
The InChIKey is LHAIAYITOKWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O5.C14H11N/c1-10-15(11-6-3-4-8-13(11)19(10)2)17(21)12-7-5-9-14(20(24)25)16(12)18(22)23;1-2-6-12(7-3-1)13-10-14-8-4-5-9-15(14)11-13/h3-9H,1-2H3,(H,22,23);1-11H.
What are the key properties of 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine?
2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine has a molecular weight of 531.57 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine is sourced from PubChem (CID 163740121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).