1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid

C28H27NO4 — CID 126554096

IUPAC1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid
SMILESCCCCOC(=O)c1ccccc1-c1ccc(Cn2cc(C)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H27NO4/c1-3-4-15-33-28(32)24-8-6-5-7-23(24)21-11-9-20(10-12-21)18-29-17-19(2)25-16-22(27(30)31)13-14-26(25)29/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,31)
InChIKeyAAYGZVXZMXDCOK-UHFFFAOYSA-N
MW441.53 g/mol
LogP6.32
Rot. Bonds8

About 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid

1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid (PubChem CID 126554096) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid
PubChem CID126554096
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid
SMILESCCCCOC(=O)c1ccccc1-c1ccc(Cn2cc(C)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C28H27NO4/c1-3-4-15-33-28(32)24-8-6-5-7-23(24)21-11-9-20(10-12-21)18-29-17-19(2)25-16-22(27(30)31)13-14-26(25)29/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,31)
InChIKeyAAYGZVXZMXDCOK-UHFFFAOYSA-N
XLogP6.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[4-(bromomethyl)phenyl]benzoate
CID 68720181
1-butyl-3-methylindole-5-carboxylic acid
CID 83946820
nonyl 2-(4-methylphenyl)benzoate
CID 90306403
2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 52921708
1-[[4-[2-(1-iodobutoxycarbonyl)phenyl]phenyl]methyl]indole-5-carboxylic acid
CID 118464371
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717
3-methyl-1-propylindole-5-carboxylic acid
CID 83945011
butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
CID 67912201
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
butyl 2-(2-butoxycarbonylphenyl)-3-phenylbenzoate
CID 69286308
pentyl 4-(2-phenylbenzoyl)benzoate
CID 118469468
ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate
CID 71075103

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid?
The IUPAC name of 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid (CID 126554096) is 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid?
The canonical SMILES for 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid is CCCCOC(=O)c1ccccc1-c1ccc(Cn2cc(C)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid?
The InChIKey is AAYGZVXZMXDCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-3-4-15-33-28(32)24-8-6-5-7-23(24)21-11-9-20(10-12-21)18-29-17-19(2)25-16-22(27(30)31)13-14-26(25)29/h5-14,16-17H,3-4,15,18H2,1-2H3,(H,30,31).
What are the key properties of 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid?
1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid has a molecular weight of 441.53 g/mol, XLogP of 6.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-butoxycarbonylphenyl)phenyl]methyl]-3-methylindole-5-carboxylic acid is sourced from PubChem (CID 126554096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).