2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine

C38H29N3O5 — CID 163932663

IUPAC2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine
SMILESCc1c(-c2ccccc2)cn2ccccc12.Cn1c(-c2ccccc2)c(C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)c2ccccc21
InChIInChI=1S/C23H16N2O5.C15H13N/c1-24-17-12-6-5-10-15(17)20(21(24)14-8-3-2-4-9-14)22(26)16-11-7-13-18(25(29)30)19(16)23(27)28;1-12-14(13-7-3-2-4-8-13)11-16-10-6-5-9-15(12)16/h2-13H,1H3,(H,27,28);2-11H,1H3
InChIKeyRKAIHKOMHQDDMK-UHFFFAOYSA-N
MW607.67 g/mol
LogP8.60
Rot. Bonds6

About 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine

2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine (PubChem CID 163932663) has the molecular formula C38H29N3O5 and a molecular weight of 607.67 g/mol. Its IUPAC name is 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine.

Molecular Properties

Compound Name2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine
PubChem CID163932663
Molecular FormulaC38H29N3O5
Molecular Weight607.67 g/mol
Exact Mass607.21
IUPAC Name2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine
SMILESCc1c(-c2ccccc2)cn2ccccc12.Cn1c(-c2ccccc2)c(C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)c2ccccc21
InChIInChI=1S/C23H16N2O5.C15H13N/c1-24-17-12-6-5-10-15(17)20(21(24)14-8-3-2-4-9-14)22(26)16-11-7-13-18(25(29)30)19(16)23(27)28;1-12-14(13-7-3-2-4-8-13)11-16-10-6-5-9-15(12)16/h2-13H,1H3,(H,27,28);2-11H,1H3
InChIKeyRKAIHKOMHQDDMK-UHFFFAOYSA-N
XLogP8.60
TPSA106.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.67
LogP ≤ 58.60
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-(1,2-dimethylindole-3-carbonyl)-6-nitrobenzoic acid;2-phenylindolizine
CID 163740121
1-methyl-2-phenylindole-3-carboxylic acid
CID 8899719
(2-chlorophenyl)-(1-methyl-2-phenylindol-3-yl)methanone
CID 154119569
1-(1-methyl-2-phenylindol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 18228397
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 18226360
CID 70569621
CID 70569621
2-(1H-indole-3-carbonyl)-6-nitrobenzoic acid
CID 154150793
[2-(1-methyl-2-phenylindol-3-yl)-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 4551307
2-(2-chlorophenyl)-1-methylindole-3-carboxylic acid
CID 19005908
2-(2-fluorophenyl)-1-methylindole-3-carboxylic acid
CID 19005913
sodium 2-carboxy-3-nitrobenzoate
CID 70569623

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine?
The IUPAC name of 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine (CID 163932663) is 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine.
What is the SMILES notation for 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine?
The canonical SMILES for 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine is Cc1c(-c2ccccc2)cn2ccccc12.Cn1c(-c2ccccc2)c(C(=O)c2cccc([N+](=O)[O-])c2C(=O)O)c2ccccc21.
What is the InChIKey of 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine?
The InChIKey is RKAIHKOMHQDDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O5.C15H13N/c1-24-17-12-6-5-10-15(17)20(21(24)14-8-3-2-4-9-14)22(26)16-11-7-13-18(25(29)30)19(16)23(27)28;1-12-14(13-7-3-2-4-8-13)11-16-10-6-5-9-15(12)16/h2-13H,1H3,(H,27,28);2-11H,1H3.
What are the key properties of 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine?
2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine has a molecular weight of 607.67 g/mol, XLogP of 8.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-2-phenylindole-3-carbonyl)-6-nitrobenzoic acid;1-methyl-2-phenylindolizine is sourced from PubChem (CID 163932663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).