5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane

C27H29FN4O2 — CID 155734765

IUPAC5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)nc1C)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O2.C2H6/c1-13(2)24-23(18-8-9-21(25(31)32)29-14(18)3)19-11-20(28)15(12-27)10-22(19)30(24)17-6-4-16(26)5-7-17;1-2/h4-13,27H,28H2,1-3H3,(H,31,32);1-2H3/b27-12+;
InChIKeyPBIRKUATYKIOMC-ZZSMSKJWSA-N
MW460.55 g/mol
LogP6.57
Rot. Bonds5

About 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane

5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane (PubChem CID 155734765) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane.

Molecular Properties

Compound Name5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
PubChem CID155734765
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
SMILESCC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)nc1C)c(C(C)C)n2-c1ccc(F)cc1
InChIInChI=1S/C25H23FN4O2.C2H6/c1-13(2)24-23(18-8-9-21(25(31)32)29-14(18)3)19-11-20(28)15(12-27)10-22(19)30(24)17-6-4-16(26)5-7-17;1-2/h4-13,27H,28H2,1-3H3,(H,31,32);1-2H3/b27-12+;
InChIKeyPBIRKUATYKIOMC-ZZSMSKJWSA-N
XLogP6.57
TPSA104.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.57
H-Bond Donors ≤ 53
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

3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
2-[3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]phenyl]acetic acid
CID 155734761
5-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-6-methoxypyridine-2-carboxylic acid
CID 155734892
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
2-[4-[5-amino-2-(1-cyano-2-methylpropan-2-yl)-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]-3-methylpyrazol-1-yl]-2-methylpropanoic acid
CID 155734744
4-[5-amino-1-(3-fluorophenyl)-6-methanimidoyl-2-methylindol-3-yl]-3-fluorobenzoic acid;ethane
CID 155734836
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-3-fluoropyridine-2-carboxylic acid;ethane
CID 155734813
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)indol-3-yl]-2-fluorobenzoic acid;ethane
CID 155734444
4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
CID 155734547
ethane;1-(4-fluorophenyl)-6-methanimidoyl-2-(oxan-4-yl)-3-pyridin-4-ylindol-5-amine
CID 155734356
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrrolo[2,3-f]indazol-7-yl]-3-methylbenzoic acid
CID 155318007
(2S,3S,4S,5R,6S)-6-[3-[5-amino-1-(3,4-difluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 166782458

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane?
The IUPAC name of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane (CID 155734765) is 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane.
What is the SMILES notation for 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane?
The canonical SMILES for 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane is CC.[H]/N=C/c1cc2c(cc1N)c(-c1ccc(C(=O)O)nc1C)c(C(C)C)n2-c1ccc(F)cc1.
What is the InChIKey of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane?
The InChIKey is PBIRKUATYKIOMC-ZZSMSKJWSA-N. The full InChI is InChI=1S/C25H23FN4O2.C2H6/c1-13(2)24-23(18-8-9-21(25(31)32)29-14(18)3)19-11-20(28)15(12-27)10-22(19)30(24)17-6-4-16(26)5-7-17;1-2/h4-13,27H,28H2,1-3H3,(H,31,32);1-2H3/b27-12+;.
What are the key properties of 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane?
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane has a molecular weight of 460.55 g/mol, XLogP of 6.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane is sourced from PubChem (CID 155734765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).