2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate

C29H36N2O6 — CID 158449887

IUPAC2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
SMILESCCCCOc1ccc2[nH]cc(CC(=O)O)c2c1.CCCCOc1ccc2[nH]cc(CC(=O)OC)c2c1
InChIInChI=1S/C15H19NO3.C14H17NO3/c1-3-4-7-19-12-5-6-14-13(9-12)11(10-16-14)8-15(17)18-2;1-2-3-6-18-11-4-5-13-12(8-11)10(9-15-13)7-14(16)17/h5-6,9-10,16H,3-4,7-8H2,1-2H3;4-5,8-9,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyHDVRUIVSFMCTOE-UHFFFAOYSA-N
MW508.62 g/mol
LogP6.04
Rot. Bonds12

About 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate

2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate (PubChem CID 158449887) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate.

Molecular Properties

Compound Name2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
PubChem CID158449887
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
SMILESCCCCOc1ccc2[nH]cc(CC(=O)O)c2c1.CCCCOc1ccc2[nH]cc(CC(=O)OC)c2c1
InChIInChI=1S/C15H19NO3.C14H17NO3/c1-3-4-7-19-12-5-6-14-13(9-12)11(10-16-14)8-15(17)18-2;1-2-3-6-18-11-4-5-13-12(8-11)10(9-15-13)7-14(16)17/h5-6,9-10,16H,3-4,7-8H2,1-2H3;4-5,8-9,15H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyHDVRUIVSFMCTOE-UHFFFAOYSA-N
XLogP6.04
TPSA113.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate 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

methyl 2-[5-[3-(3-phenoxyphenoxy)propoxy]-1H-indol-3-yl]acetate
CID 142737100
methyl 2-[5-[3-[3-[(4-methylphenyl)methoxy]phenoxy]propoxy]-1H-indol-3-yl]acetate
CID 51038992
2-(5-octoxy-1H-indol-3-yl)ethanamine
CID 10613373
2-(5-pentoxy-1H-indol-3-yl)ethanamine
CID 10848041
2-[5-[3-[1,3-benzoxazol-2-yl(butyl)amino]propoxy]-1H-indol-3-yl]acetic acid
CID 58964756
15-(5-octoxy-1H-indol-3-yl)-N-[2-(5-octoxy-1H-indol-3-yl)ethyl]-12-oxopentadecanamide
CID 160629194
2-(5-propoxy-1H-indol-3-yl)acetaldehyde
CID 144631653
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
methyl 2-[5-(3,4-dimethylphenyl)-1H-indol-3-yl]acetate
CID 166042268
4-oxo-4-(5-propoxy-1H-indol-3-yl)butanoic acid
CID 80643674
2-[5-(3-ethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 142424412
4-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indol-5-yl]oxy]butanoic acid
CID 177224791

Frequently Asked Questions

What is the IUPAC name of 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate?
The IUPAC name of 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate (CID 158449887) is 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate.
What is the SMILES notation for 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate?
The canonical SMILES for 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate is CCCCOc1ccc2[nH]cc(CC(=O)O)c2c1.CCCCOc1ccc2[nH]cc(CC(=O)OC)c2c1.
What is the InChIKey of 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate?
The InChIKey is HDVRUIVSFMCTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3.C14H17NO3/c1-3-4-7-19-12-5-6-14-13(9-12)11(10-16-14)8-15(17)18-2;1-2-3-6-18-11-4-5-13-12(8-11)10(9-15-13)7-14(16)17/h5-6,9-10,16H,3-4,7-8H2,1-2H3;4-5,8-9,15H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate?
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate has a molecular weight of 508.62 g/mol, XLogP of 6.04, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate is sourced from PubChem (CID 158449887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).