1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane

C31H34FN5O2 — CID 155734438

IUPAC1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(N3CCCC3=O)nc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O2.C2H6/c30-21-4-6-22(7-5-21)35-25-14-20(16-31)24(32)15-23(25)28(29(35)18-9-12-37-13-10-18)19-3-8-26(33-17-19)34-11-1-2-27(34)36;1-2/h3-8,14-18,31H,1-2,9-13,32H2;1-2H3/b31-16+;
InChIKeyZWZCAUUAOXCGNM-IILCOTAFSA-N
MW527.64 g/mol
LogP6.46
Rot. Bonds5

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

1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane (PubChem CID 155734438) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane.

Molecular Properties

Compound Name1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
PubChem CID155734438
Molecular FormulaC31H34FN5O2
Molecular Weight527.64 g/mol
Exact Mass527.27
IUPAC Name1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(N3CCCC3=O)nc1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C29H28FN5O2.C2H6/c30-21-4-6-22(7-5-21)35-25-14-20(16-31)24(32)15-23(25)28(29(35)18-9-12-37-13-10-18)19-3-8-26(33-17-19)34-11-1-2-27(34)36;1-2/h3-8,14-18,31H,1-2,9-13,32H2;1-2H3/b31-16+;
InChIKeyZWZCAUUAOXCGNM-IILCOTAFSA-N
XLogP6.46
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.64
LogP ≤ 56.46
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

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
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
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]phenol
CID 155734566
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-(4-fluorophenyl)-3-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indole;1-[5-[1-(4-fluorophenyl)-2-(oxan-4-yl)-5H-pyrrolo[3,4-f]indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;1-(4-fluorophenyl)-2-(oxan-4-yl)-3-[6-(3,3,3-trifluoropropyl)-3-pyridinyl]-5H-pyrrolo[3,4-f]indole
CID 158215353
4-[6-amino-5-methanimidoyl-3-(2-methyl-4-pyridinyl)-2-(oxan-4-yl)indol-1-yl]benzamide
CID 155383920
5-(4-fluorophenyl)-3-methyl-7-(6-methylsulfonyl-3-pyridinyl)-6-(oxan-4-yl)-2H-pyrrolo[2,3-f]indazole
CID 155318124
CID 155734743
CID 155734743
CID 155734385
CID 155734385

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane?
The IUPAC name of 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane (CID 155734438) is 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane.
What is the SMILES notation for 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane?
The canonical SMILES for 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane is CC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(N3CCCC3=O)nc1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane?
The InChIKey is ZWZCAUUAOXCGNM-IILCOTAFSA-N. The full InChI is InChI=1S/C29H28FN5O2.C2H6/c30-21-4-6-22(7-5-21)35-25-14-20(16-31)24(32)15-23(25)28(29(35)18-9-12-37-13-10-18)19-3-8-26(33-17-19)34-11-1-2-27(34)36;1-2/h3-8,14-18,31H,1-2,9-13,32H2;1-2H3/b31-16+;.
What are the key properties of 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane?
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane has a molecular weight of 527.64 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane is sourced from PubChem (CID 155734438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).