N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide

C27H23FN4O3 — CID 118606976

IUPACN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3[nH]c4c(c3Nc3ccccc3)C(=O)CCC4)ccn2)ccc1F
InChIInChI=1S/C27H23FN4O3/c1-35-22-14-17(10-11-19(22)28)27(34)32-23-15-16(12-13-29-23)25-26(30-18-6-3-2-4-7-18)24-20(31-25)8-5-9-21(24)33/h2-4,6-7,10-15,30-31H,5,8-9H2,1H3,(H,29,32,34)
InChIKeyVSPGBVOYZWHWFY-UHFFFAOYSA-N
MW470.50 g/mol
LogP5.74
Rot. Bonds6

About N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide

N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide (PubChem CID 118606976) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide
PubChem CID118606976
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC NameN-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide
SMILESCOc1cc(C(=O)Nc2cc(-c3[nH]c4c(c3Nc3ccccc3)C(=O)CCC4)ccn2)ccc1F
InChIInChI=1S/C27H23FN4O3/c1-35-22-14-17(10-11-19(22)28)27(34)32-23-15-16(12-13-29-23)25-26(30-18-6-3-2-4-7-18)24-20(31-25)8-5-9-21(24)33/h2-4,6-7,10-15,30-31H,5,8-9H2,1H3,(H,29,32,34)
InChIKeyVSPGBVOYZWHWFY-UHFFFAOYSA-N
XLogP5.74
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide?
The IUPAC name of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide (CID 118606976) is N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide.
What is the SMILES notation for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide?
The canonical SMILES for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide is COc1cc(C(=O)Nc2cc(-c3[nH]c4c(c3Nc3ccccc3)C(=O)CCC4)ccn2)ccc1F.
What is the InChIKey of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide?
The InChIKey is VSPGBVOYZWHWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-35-22-14-17(10-11-19(22)28)27(34)32-23-15-16(12-13-29-23)25-26(30-18-6-3-2-4-7-18)24-20(31-25)8-5-9-21(24)33/h2-4,6-7,10-15,30-31H,5,8-9H2,1H3,(H,29,32,34).
What are the key properties of N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide?
N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide has a molecular weight of 470.50 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-anilino-4-oxo-1,5,6,7-tetrahydroindol-2-yl)-2-pyridinyl]-4-fluoro-3-methoxybenzamide is sourced from PubChem (CID 118606976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).