2-difluoroboranyloxy-1-phenylindole-3-carboxamide

C15H11BF2N2O2 — CID 132991104

IUPAC2-difluoroboranyloxy-1-phenylindole-3-carboxamide
SMILESNC(=O)c1c(OB(F)F)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C15H11BF2N2O2/c17-16(18)22-15-13(14(19)21)11-8-4-5-9-12(11)20(15)10-6-2-1-3-7-10/h1-9H,(H2,19,21)
InChIKeyQBIWVMPFESXENP-UHFFFAOYSA-N
MW300.07 g/mol
LogP3.03
Rot. Bonds4

About 2-difluoroboranyloxy-1-phenylindole-3-carboxamide

2-difluoroboranyloxy-1-phenylindole-3-carboxamide (PubChem CID 132991104) has the molecular formula C15H11BF2N2O2 and a molecular weight of 300.07 g/mol. Its IUPAC name is 2-difluoroboranyloxy-1-phenylindole-3-carboxamide.

Molecular Properties

Compound Name2-difluoroboranyloxy-1-phenylindole-3-carboxamide
PubChem CID132991104
Molecular FormulaC15H11BF2N2O2
Molecular Weight300.07 g/mol
Exact Mass300.09
IUPAC Name2-difluoroboranyloxy-1-phenylindole-3-carboxamide
SMILESNC(=O)c1c(OB(F)F)n(-c2ccccc2)c2ccccc12
InChIInChI=1S/C15H11BF2N2O2/c17-16(18)22-15-13(14(19)21)11-8-4-5-9-12(11)20(15)10-6-2-1-3-7-10/h1-9H,(H2,19,21)
InChIKeyQBIWVMPFESXENP-UHFFFAOYSA-N
XLogP3.03
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.07
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
CID 170071224
ethyl 2-(2-methyl-1-phenylindol-3-yl)acetate
CID 10541758
1-(2,3-difluoro-4-hydroxyphenyl)-2-pyrrol-1-ylindole-3-carboxamide
CID 66898337
1-(4-hydroxyphenyl)-2-phenylindole-3-carbonitrile;1-(4-hydroxyphenyl)-2-phenylindole-3-carboxamide;methanol
CID 161179292
3-bromo-1-phenylindole-2-carboxylic acid
CID 102533933
1-(4-butoxybenzoyl)-2-methylindole-3-carboxamide
CID 91690683
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
4-[4-(2-oxo-1-phenylquinolin-4-yl)oxybutoxy]-1-phenylquinolin-2-one
CID 110273820
1-(2-chloro-1-phenylindol-3-yl)-2-diazoethanone
CID 3909545
tert-butyl 2-bromo-3-carbamoylindole-1-carboxylate
CID 175318804
prop-2-enyl 4-hydroxy-2-oxo-1-phenylquinoline-3-carboxylate
CID 54737721
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004

Frequently Asked Questions

What is the IUPAC name of 2-difluoroboranyloxy-1-phenylindole-3-carboxamide?
The IUPAC name of 2-difluoroboranyloxy-1-phenylindole-3-carboxamide (CID 132991104) is 2-difluoroboranyloxy-1-phenylindole-3-carboxamide.
What is the SMILES notation for 2-difluoroboranyloxy-1-phenylindole-3-carboxamide?
The canonical SMILES for 2-difluoroboranyloxy-1-phenylindole-3-carboxamide is NC(=O)c1c(OB(F)F)n(-c2ccccc2)c2ccccc12.
What is the InChIKey of 2-difluoroboranyloxy-1-phenylindole-3-carboxamide?
The InChIKey is QBIWVMPFESXENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BF2N2O2/c17-16(18)22-15-13(14(19)21)11-8-4-5-9-12(11)20(15)10-6-2-1-3-7-10/h1-9H,(H2,19,21).
What are the key properties of 2-difluoroboranyloxy-1-phenylindole-3-carboxamide?
2-difluoroboranyloxy-1-phenylindole-3-carboxamide has a molecular weight of 300.07 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-difluoroboranyloxy-1-phenylindole-3-carboxamide is sourced from PubChem (CID 132991104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).