3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid

C25H17N3O4 — CID 2952107

IUPAC3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
SMILESN#CC(=Cc1cn(Cc2cccc(C(=O)O)c2)c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O4/c26-14-20(18-8-10-22(11-9-18)28(31)32)13-21-16-27(24-7-2-1-6-23(21)24)15-17-4-3-5-19(12-17)25(29)30/h1-13,16H,15H2,(H,29,30)
InChIKeyIZQIZGOICMJGJP-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.36
Rot. Bonds6

About 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid

3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid (PubChem CID 2952107) has the molecular formula C25H17N3O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
PubChem CID2952107
Molecular FormulaC25H17N3O4
Molecular Weight423.43 g/mol
Exact Mass423.12
IUPAC Name3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid
SMILESN#CC(=Cc1cn(Cc2cccc(C(=O)O)c2)c2ccccc12)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H17N3O4/c26-14-20(18-8-10-22(11-9-18)28(31)32)13-21-16-27(24-7-2-1-6-23(21)24)15-17-4-3-5-19(12-17)25(29)30/h1-13,16H,15H2,(H,29,30)
InChIKeyIZQIZGOICMJGJP-UHFFFAOYSA-N
XLogP5.36
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-methylphenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 21375161
(Z)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 1420794
2-(4-fluorophenyl)-3-[1-[(4-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 2967378
(E)-2-(3-fluorophenyl)-3-[1-[(3-nitrophenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126398663
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
4-[(E)-1-cyano-2-[1-[(4-fluorophenyl)methyl]indol-3-yl]ethenyl]benzoic acid
CID 2235443
(E)-2-(3-nitrophenyl)-3-(1-prop-2-enylindol-3-yl)prop-2-enenitrile
CID 974336
(E)-2-(4-chlorophenyl)-3-[1-[(3-methylphenyl)methyl]indol-3-yl]prop-2-enenitrile
CID 126005354
5-[[3-[2-cyano-2-(4-fluorophenyl)ethenyl]indol-1-yl]methyl]furan-2-carboxylic acid
CID 2978456
(E)-3-[1-(naphthalen-1-ylmethyl)indol-3-yl]-2-phenylprop-2-enenitrile
CID 126364856
(E)-3-[1-[(4-bromophenyl)methyl]indol-3-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381695
3-[[3-(1-benzylindol-3-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 4604685

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid (CID 2952107) is 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid is N#CC(=Cc1cn(Cc2cccc(C(=O)O)c2)c2ccccc12)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid?
The InChIKey is IZQIZGOICMJGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17N3O4/c26-14-20(18-8-10-22(11-9-18)28(31)32)13-21-16-27(24-7-2-1-6-23(21)24)15-17-4-3-5-19(12-17)25(29)30/h1-13,16H,15H2,(H,29,30).
What are the key properties of 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid?
3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid has a molecular weight of 423.43 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-cyano-2-(4-nitrophenyl)ethenyl]indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 2952107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).