2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid

C33H36N2O7 — CID 87428484

IUPAC2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
SMILESCCCCOc1ccc(CC(=O)NO)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H19NO4.C12H17NO3/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15;1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h3-12H,13H2,1-2H3,(H,24,25);4-7,15H,2-3,8-9H2,1H3,(H,13,14)/b11-8+;
InChIKeyXDLGSMCTJHNJFM-YGCVIUNWSA-N
MW572.66 g/mol
LogP5.85
Rot. Bonds11

About 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid

2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid (PubChem CID 87428484) has the molecular formula C33H36N2O7 and a molecular weight of 572.66 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
PubChem CID87428484
Molecular FormulaC33H36N2O7
Molecular Weight572.66 g/mol
Exact Mass572.25
IUPAC Name2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid
SMILESCCCCOc1ccc(CC(=O)NO)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C21H19NO4.C12H17NO3/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15;1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h3-12H,13H2,1-2H3,(H,24,25);4-7,15H,2-3,8-9H2,1H3,(H,13,14)/b11-8+;
InChIKeyXDLGSMCTJHNJFM-YGCVIUNWSA-N
XLogP5.85
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.66
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethanesulfonic acid;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetamide
CID 172685117
2-[5-methoxy-2-methyl-1-(3-phenylprop-2-enoyl)indol-3-yl]acetaldehyde
CID 162976406
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
(E)-1-(5-methoxy-2,3-dimethylindol-1-yl)-3-phenylprop-2-en-1-one
CID 142885299
2-[5-methoxy-2-methyl-1-(2-phenoxyacetyl)indol-3-yl]acetic acid
CID 154140708
2-[5-methoxy-2-methyl-1-[4-(2-phenylethoxy)benzoyl]indol-3-yl]acetic acid
CID 10138321
(E)-1-(5-methoxy-2-methyl-3-propan-2-ylindol-1-yl)-3-phenylprop-2-en-1-one
CID 21136092
2-[7-methyl-6-[(E)-3-phenylprop-2-enoyl]-2,3-dihydro-[1,4]dioxino[2,3-f]indol-8-yl]acetic acid
CID 21395956
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
2-(5-methoxy-2-methyl-1-tetradecylindol-3-yl)acetic acid
CID 21191866
2-[5-methoxy-2-methyl-1-[(4-phenylmethoxyphenyl)methyl]indol-3-yl]acetic acid
CID 21191889
2-[1-[4-(2-ethoxyethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 10157521

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
The IUPAC name of 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid (CID 87428484) is 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid is CCCCOc1ccc(CC(=O)NO)cc1.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)/C=C/c1ccccc1.
What is the InChIKey of 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
The InChIKey is XDLGSMCTJHNJFM-YGCVIUNWSA-N. The full InChI is InChI=1S/C21H19NO4.C12H17NO3/c1-14-17(13-21(24)25)18-12-16(26-2)9-10-19(18)22(14)20(23)11-8-15-6-4-3-5-7-15;1-2-3-8-16-11-6-4-10(5-7-11)9-12(14)13-15/h3-12H,13H2,1-2H3,(H,24,25);4-7,15H,2-3,8-9H2,1H3,(H,13,14)/b11-8+;.
What are the key properties of 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid?
2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid has a molecular weight of 572.66 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-N-hydroxyacetamide;2-[5-methoxy-2-methyl-1-[(E)-3-phenylprop-2-enoyl]indol-3-yl]acetic acid is sourced from PubChem (CID 87428484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).