ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine

C27H29FN4O — CID 155734356

IUPACethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccncc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O.C2H6/c26-19-1-3-20(4-2-19)30-23-13-18(15-27)22(28)14-21(23)24(16-5-9-29-10-6-16)25(30)17-7-11-31-12-8-17;1-2/h1-6,9-10,13-15,17,27H,7-8,11-12,28H2;1-2H3/b27-15+;
InChIKeyHFRIHHNAHINIPV-VVGWLSNUSA-N
MW444.55 g/mol
LogP6.33
Rot. Bonds4

About ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine

ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine (PubChem CID 155734356) has the molecular formula C27H29FN4O and a molecular weight of 444.55 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
PubChem CID155734356
Molecular FormulaC27H29FN4O
Molecular Weight444.55 g/mol
Exact Mass444.23
IUPAC Nameethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccncc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O.C2H6/c26-19-1-3-20(4-2-19)30-23-13-18(15-27)22(28)14-21(23)24(16-5-9-29-10-6-16)25(30)17-7-11-31-12-8-17;1-2/h1-6,9-10,13-15,17,27H,7-8,11-12,28H2;1-2H3/b27-15+;
InChIKeyHFRIHHNAHINIPV-VVGWLSNUSA-N
XLogP6.33
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.55
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
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
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
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
CID 155383920
ethane;4-[1-(4-fluorophenyl)-6-methanimidoyl-5-(methylamino)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 155734535
4-[5-amino-6-ethanimidoyl-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-3-cyanobenzoic acid
CID 155734588
1-(4-fluorophenyl)-2-(oxan-4-yl)-3-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[3,4-f]indole
CID 158446265
4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzenesulfonic acid
CID 155285168
CID 155734743
CID 155734743

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine?
The IUPAC name of ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine (CID 155734356) is ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine.
What is the SMILES notation for ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine?
The canonical SMILES for ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine is CC.[H]/N=C/c1cc2c(cc1N)c(-c1ccncc1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine?
The InChIKey is HFRIHHNAHINIPV-VVGWLSNUSA-N. The full InChI is InChI=1S/C25H23FN4O.C2H6/c26-19-1-3-20(4-2-19)30-23-13-18(15-27)22(28)14-21(23)24(16-5-9-29-10-6-16)25(30)17-7-11-31-12-8-17;1-2/h1-6,9-10,13-15,17,27H,7-8,11-12,28H2;1-2H3/b27-15+;.
What are the key properties of ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine?
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine has a molecular weight of 444.55 g/mol, XLogP of 6.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine is sourced from PubChem (CID 155734356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).