4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane

C25H23F2N3O2 — CID 155734836

IUPAC4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1F)c(C)n2-c1cccc(F)c1
InChIInChI=1S/C23H17F2N3O2.C2H6/c1-12-22(17-6-5-13(23(29)30)7-19(17)25)18-10-20(27)14(11-26)8-21(18)28(12)16-4-2-3-15(24)9-16;1-2/h2-11,26H,27H2,1H3,(H,29,30);1-2H3/b26-11+;
InChIKeyMAUKUBSMACPZLJ-GRLWOBSZSA-N
MW435.47 g/mol
LogP6.19
Rot. Bonds4

About 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane

4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane (PubChem CID 155734836) has the molecular formula C25H23F2N3O2 and a molecular weight of 435.47 g/mol. Its IUPAC name is 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane.

Molecular Properties

Compound Name4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
PubChem CID155734836
Molecular FormulaC25H23F2N3O2
Molecular Weight435.47 g/mol
Exact Mass435.18
IUPAC Name4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1F)c(C)n2-c1cccc(F)c1
InChIInChI=1S/C23H17F2N3O2.C2H6/c1-12-22(17-6-5-13(23(29)30)7-19(17)25)18-10-20(27)14(11-26)8-21(18)28(12)16-4-2-3-15(24)9-16;1-2/h2-11,26H,27H2,1H3,(H,29,30);1-2H3/b26-11+;
InChIKeyMAUKUBSMACPZLJ-GRLWOBSZSA-N
XLogP6.19
TPSA92.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[5-(2,2-dimethylpropanoylamino)-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]benzoate
CID 155734631
3-fluoro-4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methoxybenzoic acid;4-[1-(3-fluorophenyl)-2-methyl-5H-pyrrolo[3,4-f]indol-3-yl]-3-methylbenzoic acid
CID 162081820
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
3-fluoro-4-(4-fluoro-2,6-dimethylphenyl)benzoic acid
CID 106879243
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
CID 155734744
4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734653

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane?
The IUPAC name of 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane (CID 155734836) is 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane.
What is the SMILES notation for 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane?
The canonical SMILES for 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane is CC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)cc1F)c(C)n2-c1cccc(F)c1.
What is the InChIKey of 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane?
The InChIKey is MAUKUBSMACPZLJ-GRLWOBSZSA-N. The full InChI is InChI=1S/C23H17F2N3O2.C2H6/c1-12-22(17-6-5-13(23(29)30)7-19(17)25)18-10-20(27)14(11-26)8-21(18)28(12)16-4-2-3-15(24)9-16;1-2/h2-11,26H,27H2,1H3,(H,29,30);1-2H3/b26-11+;.
What are the key properties of 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane?
4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane has a molecular weight of 435.47 g/mol, XLogP of 6.19, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane is sourced from PubChem (CID 155734836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).