5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane

C30H34F2N4O3 — CID 155734813

IUPAC5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
SMILESCC.CC.[H]/N=C/c1cc2c(cc1N)c(-c1cnc(C(=O)O)c(F)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C26H22F2N4O3.2C2H6/c27-17-1-3-18(4-2-17)32-22-10-15(12-29)21(30)11-19(22)23(25(32)14-5-7-35-8-6-14)16-9-20(28)24(26(33)34)31-13-16;2*1-2/h1-4,9-14,29H,5-8,30H2,(H,33,34);2*1-2H3/b29-12+;;
InChIKeyZBBXURZHPDBUDR-RNBRVUPWSA-N
MW536.62 g/mol
LogP7.20
Rot. Bonds5

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

5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane (PubChem CID 155734813) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
PubChem CID155734813
Molecular FormulaC30H34F2N4O3
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
SMILESCC.CC.[H]/N=C/c1cc2c(cc1N)c(-c1cnc(C(=O)O)c(F)c1)c(C1CCOCC1)n2-c1ccc(F)cc1
InChIInChI=1S/C26H22F2N4O3.2C2H6/c27-17-1-3-18(4-2-17)32-22-10-15(12-29)21(30)11-19(22)23(25(32)14-5-7-35-8-6-14)16-9-20(28)24(26(33)34)31-13-16;2*1-2/h1-4,9-14,29H,5-8,30H2,(H,33,34);2*1-2H3/b29-12+;;
InChIKeyZBBXURZHPDBUDR-RNBRVUPWSA-N
XLogP7.20
TPSA114.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 57.20
H-Bond Donors ≤ 53
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]-2-fluorobenzoic acid;ethane
CID 155734444
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]phenol
CID 155734566
1-[5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-pyridinyl]pyrrolidin-2-one;ethane
CID 155734438
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
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
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
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
CID 155734743
CID 155734743

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane?
The IUPAC name of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane (CID 155734813) is 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane.
What is the SMILES notation for 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane?
The canonical SMILES for 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane is CC.CC.[H]/N=C/c1cc2c(cc1N)c(-c1cnc(C(=O)O)c(F)c1)c(C1CCOCC1)n2-c1ccc(F)cc1.
What is the InChIKey of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane?
The InChIKey is ZBBXURZHPDBUDR-RNBRVUPWSA-N. The full InChI is InChI=1S/C26H22F2N4O3.2C2H6/c27-17-1-3-18(4-2-17)32-22-10-15(12-29)21(30)11-19(22)23(25(32)14-5-7-35-8-6-14)16-9-20(28)24(26(33)34)31-13-16;2*1-2/h1-4,9-14,29H,5-8,30H2,(H,33,34);2*1-2H3/b29-12+;;.
What are the key properties of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane?
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane has a molecular weight of 536.62 g/mol, XLogP of 7.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane is sourced from PubChem (CID 155734813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).