2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid

C25H21N3O6 — CID 3545531

IUPAC2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid
SMILESO=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C25H21N3O6/c29-24(19-7-4-8-22(28(32)33)23(19)25(30)31)26-12-11-17-14-27-21-10-9-18(13-20(17)21)34-15-16-5-2-1-3-6-16/h1-10,13-14,27H,11-12,15H2,(H,26,29)(H,30,31)
InChIKeySYUKEJFHUAREDU-UHFFFAOYSA-N
MW459.46 g/mol
LogP4.33
Rot. Bonds9

About 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid

2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid (PubChem CID 3545531) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid
PubChem CID3545531
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid
SMILESO=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)c1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C25H21N3O6/c29-24(19-7-4-8-22(28(32)33)23(19)25(30)31)26-12-11-17-14-27-21-10-9-18(13-20(17)21)34-15-16-5-2-1-3-6-16/h1-10,13-14,27H,11-12,15H2,(H,26,29)(H,30,31)
InChIKeySYUKEJFHUAREDU-UHFFFAOYSA-N
XLogP4.33
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.33
H-Bond Donors ≤ 53
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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Related Compounds

N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-nitrobenzamide
CID 17271715
5-methyl-N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]-2-propan-2-ylbenzamide
CID 70697319
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
dihydrogen phosphate;2-(5-phenylmethoxy-1H-indol-3-yl)ethylazanium
CID 139051934
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
N-methyl-3-(5-phenylmethoxy-1H-indol-3-yl)propan-1-amine
CID 83968706
3-(2-nitropropyl)-5-phenylmethoxy-1H-indole
CID 14083171
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
benzyl N-[2-(5-sulfooxy-1H-indol-3-yl)ethyl]carbamate
CID 71313888
N-[2-(5-phenylmethoxy-1H-indol-3-yl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 42570504
4-chloro-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 60517936

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid?
The IUPAC name of 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid (CID 3545531) is 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid is O=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)c1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid?
The InChIKey is SYUKEJFHUAREDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c29-24(19-7-4-8-22(28(32)33)23(19)25(30)31)26-12-11-17-14-27-21-10-9-18(13-20(17)21)34-15-16-5-2-1-3-6-16/h1-10,13-14,27H,11-12,15H2,(H,26,29)(H,30,31).
What are the key properties of 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid?
2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid has a molecular weight of 459.46 g/mol, XLogP of 4.33, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[2-(5-phenylmethoxy-1H-indol-3-yl)ethylcarbamoyl]benzoic acid is sourced from PubChem (CID 3545531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).