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

C29H29F2N3O3 — CID 155734444

IUPAC4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)c(F)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C27H23F2N3O3.C2H6/c28-18-2-4-19(5-3-18)32-24-12-17(14-30)23(31)13-21(24)25(26(32)15-7-9-35-10-8-15)16-1-6-20(27(33)34)22(29)11-16;1-2/h1-6,11-15,30H,7-10,31H2,(H,33,34);1-2H3/b30-14+;
InChIKeyZWHAXULXYXVIOM-BGOJXXKFSA-N
MW505.57 g/mol
LogP6.77
Rot. Bonds5

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

4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane (PubChem CID 155734444) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane.

Molecular Properties

Compound Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
PubChem CID155734444
Molecular FormulaC29H29F2N3O3
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)c(F)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C27H23F2N3O3.C2H6/c28-18-2-4-19(5-3-18)32-24-12-17(14-30)23(31)13-21(24)25(26(32)15-7-9-35-10-8-15)16-1-6-20(27(33)34)22(29)11-16;1-2/h1-6,11-15,30H,7-10,31H2,(H,33,34);1-2H3/b30-14+;
InChIKeyZWHAXULXYXVIOM-BGOJXXKFSA-N
XLogP6.77
TPSA101.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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]phenol
CID 155734566
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
CID 155734401
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
CID 155734438
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
CID 155383920
4-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-2-methoxybenzoic acid
CID 156879001
2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 158535290
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388

Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane?
The IUPAC name of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane (CID 155734444) is 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane.
What is the SMILES notation for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane?
The canonical SMILES for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane is CC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)c(F)c1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane?
The InChIKey is ZWHAXULXYXVIOM-BGOJXXKFSA-N. The full InChI is InChI=1S/C27H23F2N3O3.C2H6/c28-18-2-4-19(5-3-18)32-24-12-17(14-30)23(31)13-21(24)25(26(32)15-7-9-35-10-8-15)16-1-6-20(27(33)34)22(29)11-16;1-2/h1-6,11-15,30H,7-10,31H2,(H,33,34);1-2H3/b30-14+;.
What are the key properties of 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane?
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane has a molecular weight of 505.57 g/mol, XLogP of 6.77, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane is sourced from PubChem (CID 155734444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).