[4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid

C17H17BN2O3 — CID 155710977

IUPAC[4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid
SMILESCc1cn(Cc2ccc(B(O)O)cc2)c2ccc(C(N)=O)cc12
InChIInChI=1S/C17H17BN2O3/c1-11-9-20(10-12-2-5-14(6-3-12)18(22)23)16-7-4-13(17(19)21)8-15(11)16/h2-9,22-23H,10H2,1H3,(H2,19,21)
InChIKeyIULNFRWOIGTPBU-UHFFFAOYSA-N
MW308.15 g/mol
LogP0.78
Rot. Bonds4

About [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid

[4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid (PubChem CID 155710977) has the molecular formula C17H17BN2O3 and a molecular weight of 308.15 g/mol. Its IUPAC name is [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid
PubChem CID155710977
Molecular FormulaC17H17BN2O3
Molecular Weight308.15 g/mol
Exact Mass308.13
IUPAC Name[4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid
SMILESCc1cn(Cc2ccc(B(O)O)cc2)c2ccc(C(N)=O)cc12
InChIInChI=1S/C17H17BN2O3/c1-11-9-20(10-12-2-5-14(6-3-12)18(22)23)16-7-4-13(17(19)21)8-15(11)16/h2-9,22-23H,10H2,1H3,(H2,19,21)
InChIKeyIULNFRWOIGTPBU-UHFFFAOYSA-N
XLogP0.78
TPSA88.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid (CID 155710977) is [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid is Cc1cn(Cc2ccc(B(O)O)cc2)c2ccc(C(N)=O)cc12.
What is the InChIKey of [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is IULNFRWOIGTPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN2O3/c1-11-9-20(10-12-2-5-14(6-3-12)18(22)23)16-7-4-13(17(19)21)8-15(11)16/h2-9,22-23H,10H2,1H3,(H2,19,21).
What are the key properties of [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid?
[4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 308.15 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-carbamoyl-3-methylindol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 155710977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).