3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide

C29H25FN4O2 — CID 50750897

IUPAC3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
SMILESCOc1ccccc1NC(c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C29H25FN4O2/c1-18-27(28(25-11-5-6-15-31-25)34-24-10-3-4-12-26(24)36-2)22-17-21(13-14-23(22)32-18)33-29(35)19-8-7-9-20(30)16-19/h3-17,28,32,34H,1-2H3,(H,33,35)
InChIKeyPIDHFKHUJMEFHO-UHFFFAOYSA-N
MW480.54 g/mol
LogP6.47
Rot. Bonds7

About 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide

3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide (PubChem CID 50750897) has the molecular formula C29H25FN4O2 and a molecular weight of 480.54 g/mol. Its IUPAC name is 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
PubChem CID50750897
Molecular FormulaC29H25FN4O2
Molecular Weight480.54 g/mol
Exact Mass480.20
IUPAC Name3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide
SMILESCOc1ccccc1NC(c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C29H25FN4O2/c1-18-27(28(25-11-5-6-15-31-25)34-24-10-3-4-12-26(24)36-2)22-17-21(13-14-23(22)32-18)33-29(35)19-8-7-9-20(30)16-19/h3-17,28,32,34H,1-2H3,(H,33,35)
InChIKeyPIDHFKHUJMEFHO-UHFFFAOYSA-N
XLogP6.47
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.54
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide (CID 50750897) is 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide is COc1ccccc1NC(c1ccccn1)c1c(C)[nH]c2ccc(NC(=O)c3cccc(F)c3)cc12.
What is the InChIKey of 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
The InChIKey is PIDHFKHUJMEFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2/c1-18-27(28(25-11-5-6-15-31-25)34-24-10-3-4-12-26(24)36-2)22-17-21(13-14-23(22)32-18)33-29(35)19-8-7-9-20(30)16-19/h3-17,28,32,34H,1-2H3,(H,33,35).
What are the key properties of 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide?
3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide has a molecular weight of 480.54 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[(2-methoxyanilino)-pyridin-2-ylmethyl]-2-methyl-1H-indol-5-yl]benzamide is sourced from PubChem (CID 50750897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).