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

C30H32FN3O3 — CID 155734535

IUPACethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCC.[H]/N=C/c1cc2c(cc1NC)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O3.C2H6/c1-31-24-15-23-25(14-20(24)16-30)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;1-2/h2-9,14-16,18,30-31H,10-13H2,1H3,(H,33,34);1-2H3/b30-16+;
InChIKeyKVROAADPJOYCNX-IGNXELRDSA-N
MW501.60 g/mol
LogP7.09
Rot. Bonds6

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

ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 155734535) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID155734535
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Nameethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCC.[H]/N=C/c1cc2c(cc1NC)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C28H26FN3O3.C2H6/c1-31-24-15-23-25(14-20(24)16-30)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;1-2/h2-9,14-16,18,30-31H,10-13H2,1H3,(H,33,34);1-2H3/b30-16+;
InChIKeyKVROAADPJOYCNX-IGNXELRDSA-N
XLogP7.09
TPSA87.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-2-fluorobenzoic acid;ethane
CID 155734444
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]phenol
CID 155734566
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
CID 155734743
CID 155734743
4-[1-(4-fluorophenyl)-7-methyl-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]benzoic acid
CID 160972460
3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-5-amine
CID 155734468
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
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-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-1H-pyridin-2-one
CID 155734401
(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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 155734535) is ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid is CC.[H]/N=C/c1cc2c(cc1NC)c(-c1ccc(C(=O)O)cc1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is KVROAADPJOYCNX-IGNXELRDSA-N. The full InChI is InChI=1S/C28H26FN3O3.C2H6/c1-31-24-15-23-25(14-20(24)16-30)32(22-8-6-21(29)7-9-22)27(18-10-12-35-13-11-18)26(23)17-2-4-19(5-3-17)28(33)34;1-2/h2-9,14-16,18,30-31H,10-13H2,1H3,(H,33,34);1-2H3/b30-16+;.
What are the key properties of ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid?
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 501.60 g/mol, XLogP of 7.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 155734535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).