3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine

C28H28FN3O3 — CID 155734468

IUPAC3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cc(OC)cc(OC)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O3/c1-33-22-11-18(12-23(14-22)34-2)27-24-15-25(31)19(16-30)13-26(24)32(21-5-3-20(29)4-6-21)28(27)17-7-9-35-10-8-17/h3-6,11-17,30H,7-10,31H2,1-2H3/b30-16+
InChIKeyBZUXUNWZBMLZAO-OKCVXOCRSA-N
MW473.55 g/mol
LogP5.93
Rot. Bonds6

About 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine

3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine (PubChem CID 155734468) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
PubChem CID155734468
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
SMILES[H]/N=C/c1cc2c(cc1N)c(-c1cc(OC)cc(OC)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C28H28FN3O3/c1-33-22-11-18(12-23(14-22)34-2)27-24-15-25(31)19(16-30)13-26(24)32(21-5-3-20(29)4-6-21)28(27)17-7-9-35-10-8-17/h3-6,11-17,30H,7-10,31H2,1-2H3/b30-16+
InChIKeyBZUXUNWZBMLZAO-OKCVXOCRSA-N
XLogP5.93
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
CID 155734401
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
CID 155734438
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
CID 155383920
1-(4-fluorophenyl)-2-(oxan-4-yl)-3-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[3,4-f]indole
CID 158446265
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid
CID 155734588

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine (CID 155734468) is 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine is [H]/N=C/c1cc2c(cc1N)c(-c1cc(OC)cc(OC)c1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine?
The InChIKey is BZUXUNWZBMLZAO-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-33-22-11-18(12-23(14-22)34-2)27-24-15-25(31)19(16-30)13-26(24)32(21-5-3-20(29)4-6-21)28(27)17-7-9-35-10-8-17/h3-6,11-17,30H,7-10,31H2,1-2H3/b30-16+.
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine?
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine has a molecular weight of 473.55 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine is sourced from PubChem (CID 155734468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).