3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid

C20H25BN2O5 — CID 170808670

IUPAC3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCC(=O)NCC(=Cc1c(C(=O)O)[nH]c2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H25BN2O5/c1-12(24)22-11-13(21-27-19(2,3)20(4,5)28-21)10-15-14-8-6-7-9-16(14)23-17(15)18(25)26/h6-10,23H,11H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyAHXLEGJKNFDOSE-UHFFFAOYSA-N
MW384.24 g/mol
LogP3.02
Rot. Bonds5

About 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid

3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid (PubChem CID 170808670) has the molecular formula C20H25BN2O5 and a molecular weight of 384.24 g/mol. Its IUPAC name is 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
PubChem CID170808670
Molecular FormulaC20H25BN2O5
Molecular Weight384.24 g/mol
Exact Mass384.19
IUPAC Name3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
SMILESCC(=O)NCC(=Cc1c(C(=O)O)[nH]c2ccccc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H25BN2O5/c1-12(24)22-11-13(21-27-19(2,3)20(4,5)28-21)10-15-14-8-6-7-9-16(14)23-17(15)18(25)26/h6-10,23H,11H2,1-5H3,(H,22,24)(H,25,26)
InChIKeyAHXLEGJKNFDOSE-UHFFFAOYSA-N
XLogP3.02
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid
CID 170807041
N-[3-(2,6-dihydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807548
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170807814
N-[3-(1-benzothiophen-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808091
N-[3-(2,4-dioxo-1H-quinazolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170808660
6-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 170808826
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3,5-dimethoxybenzoic acid
CID 170808762
N-[3-(2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807581
N-[3-(2-chloro-6-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807857
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carboxylic acid
CID 170808045
N-[3-(4-chlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807382
4-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170808253

Frequently Asked Questions

What is the IUPAC name of 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid (CID 170808670) is 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid is CC(=O)NCC(=Cc1c(C(=O)O)[nH]c2ccccc12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?
The InChIKey is AHXLEGJKNFDOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O5/c1-12(24)22-11-13(21-27-19(2,3)20(4,5)28-21)10-15-14-8-6-7-9-16(14)23-17(15)18(25)26/h6-10,23H,11H2,1-5H3,(H,22,24)(H,25,26).
What are the key properties of 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid?
3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid has a molecular weight of 384.24 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 170808670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).