2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol

C29H25N2O3+ — CID 24766796

IUPAC2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol
SMILESCC1(C)C(c2ccc(-c3ccccc3)cc2)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21
InChIInChI=1S/C29H24N2O3/c1-29(2)25-10-6-7-11-26(25)30(19-23-18-24(31(33)34)16-17-27(23)32)28(29)22-14-12-21(13-15-22)20-8-4-3-5-9-20/h3-18H,19H2,1-2H3/p+1
InChIKeyYPKUHXKGFKOKFW-UHFFFAOYSA-O
MW449.53 g/mol
LogP6.59
Rot. Bonds5

About 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol

2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol (PubChem CID 24766796) has the molecular formula C29H25N2O3+ and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol
PubChem CID24766796
Molecular FormulaC29H25N2O3+
Molecular Weight449.53 g/mol
Exact Mass449.19
IUPAC Name2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol
SMILESCC1(C)C(c2ccc(-c3ccccc3)cc2)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21
InChIInChI=1S/C29H24N2O3/c1-29(2)25-10-6-7-11-26(25)30(19-23-18-24(31(33)34)16-17-27(23)32)28(29)22-14-12-21(13-15-22)20-8-4-3-5-9-20/h3-18H,19H2,1-2H3/p+1
InChIKeyYPKUHXKGFKOKFW-UHFFFAOYSA-O
XLogP6.59
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[[3,3-dimethyl-2-[(E)-2-thiophen-3-ylethenyl]indol-1-ium-1-yl]methyl]-4-nitrophenol
CID 136669472
2-[[2-[2-[9,9-dimethyl-7-(N-phenylanilino)fluoren-2-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]methyl]-4-nitrophenol
CID 137267067
4-nitro-2-(pyridin-1-ium-1-ylmethyl)phenol
CID 3812937
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
1-(2-hydroxy-5-nitrophenyl)-N-phenylmethanesulfonamide
CID 57323610
ethane;2-nitro-4-phenylphenol
CID 142062484
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153
2-[(acridin-9-ylamino)methyl]-4-nitrophenol
CID 45103228
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
2-(aminomethyl)-4-nitrophenol
CID 2115073
2-nitro-4-phenylphenol
CID 13447

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol?
The IUPAC name of 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol (CID 24766796) is 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol is CC1(C)C(c2ccc(-c3ccccc3)cc2)=[N+](Cc2cc([N+](=O)[O-])ccc2O)c2ccccc21.
What is the InChIKey of 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol?
The InChIKey is YPKUHXKGFKOKFW-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H24N2O3/c1-29(2)25-10-6-7-11-26(25)30(19-23-18-24(31(33)34)16-17-27(23)32)28(29)22-14-12-21(13-15-22)20-8-4-3-5-9-20/h3-18H,19H2,1-2H3/p+1.
What are the key properties of 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol?
2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol has a molecular weight of 449.53 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-dimethyl-2-(4-phenylphenyl)indol-1-ium-1-yl]methyl]-4-nitrophenol is sourced from PubChem (CID 24766796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).