4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid

C29H29F2N3O5 — CID 171072337

IUPAC4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c(C(O)(CC)COCC)n2-c1ccc(F)c(OC)c1
InChIInChI=1S/C29H29F2N3O5/c1-4-29(37,15-39-5-2)27-23(16-6-8-17(9-7-16)28(35)36)24-21(12-18(14-32)26(33)25(24)31)34(27)19-10-11-20(30)22(13-19)38-3/h6-14,32,37H,4-5,15,33H2,1-3H3,(H,35,36)/b32-14+
InChIKeyZXJOTBDFAIRZMO-HIWRWHBISA-N
MW537.56 g/mol
LogP5.50
Rot. Bonds10

About 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid

4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid (PubChem CID 171072337) has the molecular formula C29H29F2N3O5 and a molecular weight of 537.56 g/mol. Its IUPAC name is 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid
PubChem CID171072337
Molecular FormulaC29H29F2N3O5
Molecular Weight537.56 g/mol
Exact Mass537.21
IUPAC Name4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid
SMILES[H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c(C(O)(CC)COCC)n2-c1ccc(F)c(OC)c1
InChIInChI=1S/C29H29F2N3O5/c1-4-29(37,15-39-5-2)27-23(16-6-8-17(9-7-16)28(35)36)24-21(12-18(14-32)26(33)25(24)31)34(27)19-10-11-20(30)22(13-19)38-3/h6-14,32,37H,4-5,15,33H2,1-3H3,(H,35,36)/b32-14+
InChIKeyZXJOTBDFAIRZMO-HIWRWHBISA-N
XLogP5.50
TPSA130.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid?
The IUPAC name of 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid (CID 171072337) is 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid is [H]/N=C/c1cc2c(c(F)c1N)c(-c1ccc(C(=O)O)cc1)c(C(O)(CC)COCC)n2-c1ccc(F)c(OC)c1.
What is the InChIKey of 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid?
The InChIKey is ZXJOTBDFAIRZMO-HIWRWHBISA-N. The full InChI is InChI=1S/C29H29F2N3O5/c1-4-29(37,15-39-5-2)27-23(16-6-8-17(9-7-16)28(35)36)24-21(12-18(14-32)26(33)25(24)31)34(27)19-10-11-20(30)22(13-19)38-3/h6-14,32,37H,4-5,15,33H2,1-3H3,(H,35,36)/b32-14+.
What are the key properties of 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid?
4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid has a molecular weight of 537.56 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-amino-2-(1-ethoxy-2-hydroxybutan-2-yl)-4-fluoro-1-(4-fluoro-3-methoxyphenyl)-6-methanimidoylindol-3-yl]benzoic acid is sourced from PubChem (CID 171072337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).