CID 155734743

C27H21BFN3O3 — CID 155734743

IUPAC—
SMILES[B]c1[nH]nc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12
InChIInChI=1S/C27H21BFN3O3/c28-26-20-14-23-21(13-22(20)30-31-26)24(15-1-3-17(4-2-15)27(33)34)25(16-9-11-35-12-10-16)32(23)19-7-5-18(29)6-8-19/h1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34)
InChIKeyBEUWATDMSKCRJV-UHFFFAOYSA-N
MW465.29 g/mol
LogP4.70
Rot. Bonds4

About CID 155734743

CID 155734743 (PubChem CID 155734743) has the molecular formula C27H21BFN3O3 and a molecular weight of 465.29 g/mol.

Molecular Properties

Compound NameCID 155734743
PubChem CID155734743
Molecular FormulaC27H21BFN3O3
Molecular Weight465.29 g/mol
Exact Mass465.17
IUPAC Name—
SMILES[B]c1[nH]nc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12
InChIInChI=1S/C27H21BFN3O3/c28-26-20-14-23-21(13-22(20)30-31-26)24(15-1-3-17(4-2-15)27(33)34)25(16-9-11-35-12-10-16)32(23)19-7-5-18(29)6-8-19/h1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34)
InChIKeyBEUWATDMSKCRJV-UHFFFAOYSA-N
XLogP4.70
TPSA80.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.29
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460
(2S,3S,4S,5R)-6-[7-(4-carboxyphenyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155318290
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
CID 155285204
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole
CID 155318124
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid
CID 155285168
4-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285144
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
3-fluoro-4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 166780301
[4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]phenyl]-(3-methylsulfinylazetidin-1-yl)methanone
CID 155383951

Frequently Asked Questions

What is the IUPAC name of CID 155734743?
The IUPAC name of CID 155734743 (CID 155734743) is not available.
What is the SMILES notation for CID 155734743?
The canonical SMILES for CID 155734743 is [B]c1[nH]nc2cc3c(-c4ccc(C(=O)O)cc4)c(C4CCOCC4)n(-c4ccc(F)cc4)c3cc12.
What is the InChIKey of CID 155734743?
The InChIKey is BEUWATDMSKCRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BFN3O3/c28-26-20-14-23-21(13-22(20)30-31-26)24(15-1-3-17(4-2-15)27(33)34)25(16-9-11-35-12-10-16)32(23)19-7-5-18(29)6-8-19/h1-8,13-14,16H,9-12H2,(H,30,31)(H,33,34).
What are the key properties of CID 155734743?
CID 155734743 has a molecular weight of 465.29 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155734743 is sourced from PubChem (CID 155734743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).