4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide

C27H27FN4O — CID 92736686

IUPAC4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide
SMILESCc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1[C@@H](c1ccccn1)N1CCCCC1
InChIInChI=1S/C27H27FN4O/c1-18-25(26(24-7-3-4-14-29-24)32-15-5-2-6-16-32)22-17-21(12-13-23(22)30-18)31-27(33)19-8-10-20(28)11-9-19/h3-4,7-14,17,26,30H,2,5-6,15-16H2,1H3,(H,31,33)/t26-/m1/s1
InChIKeyGHNVHLSRSDHHJU-AREMUKBSSA-N
MW442.54 g/mol
LogP5.84
Rot. Bonds5

About 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide

4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide (PubChem CID 92736686) has the molecular formula C27H27FN4O and a molecular weight of 442.54 g/mol. Its IUPAC name is 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide
PubChem CID92736686
Molecular FormulaC27H27FN4O
Molecular Weight442.54 g/mol
Exact Mass442.22
IUPAC Name4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide
SMILESCc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1[C@@H](c1ccccn1)N1CCCCC1
InChIInChI=1S/C27H27FN4O/c1-18-25(26(24-7-3-4-14-29-24)32-15-5-2-6-16-32)22-17-21(12-13-23(22)30-18)31-27(33)19-8-10-20(28)11-9-19/h3-4,7-14,17,26,30H,2,5-6,15-16H2,1H3,(H,31,33)/t26-/m1/s1
InChIKeyGHNVHLSRSDHHJU-AREMUKBSSA-N
XLogP5.84
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide?
The IUPAC name of 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide (CID 92736686) is 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide is Cc1[nH]c2ccc(NC(=O)c3ccc(F)cc3)cc2c1[C@@H](c1ccccn1)N1CCCCC1.
What is the InChIKey of 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide?
The InChIKey is GHNVHLSRSDHHJU-AREMUKBSSA-N. The full InChI is InChI=1S/C27H27FN4O/c1-18-25(26(24-7-3-4-14-29-24)32-15-5-2-6-16-32)22-17-21(12-13-23(22)30-18)31-27(33)19-8-10-20(28)11-9-19/h3-4,7-14,17,26,30H,2,5-6,15-16H2,1H3,(H,31,33)/t26-/m1/s1.
What are the key properties of 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide?
4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide has a molecular weight of 442.54 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-methyl-3-[(S)-piperidin-1-yl(pyridin-2-yl)methyl]-1H-indol-5-yl]benzamide is sourced from PubChem (CID 92736686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).