1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid

C20H22FN5O3 — CID 177170193

IUPAC1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid
SMILESCc1cc2ccc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1.O=CO
InChIInChI=1S/C19H20FN5O.CH2O2/c1-13-11-14-4-5-16(18(20)19(14)22-13)15-3-2-8-24(12-15)17(26)6-9-25-10-7-21-23-25;2-1-3/h3-5,7,10-11,22H,2,6,8-9,12H2,1H3;1H,(H,2,3)
InChIKeyMBUYWCTYNJCOAU-UHFFFAOYSA-N
MW399.43 g/mol
LogP2.61
Rot. Bonds4

About 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid

1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid (PubChem CID 177170193) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid.

Molecular Properties

Compound Name1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid
PubChem CID177170193
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Name1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid
SMILESCc1cc2ccc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1.O=CO
InChIInChI=1S/C19H20FN5O.CH2O2/c1-13-11-14-4-5-16(18(20)19(14)22-13)15-3-2-8-24(12-15)17(26)6-9-25-10-7-21-23-25;2-1-3/h3-5,7,10-11,22H,2,6,8-9,12H2,1H3;1H,(H,2,3)
InChIKeyMBUYWCTYNJCOAU-UHFFFAOYSA-N
XLogP2.61
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid?
The IUPAC name of 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid (CID 177170193) is 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid.
What is the SMILES notation for 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid?
The canonical SMILES for 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid is Cc1cc2ccc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1.O=CO.
What is the InChIKey of 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid?
The InChIKey is MBUYWCTYNJCOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O.CH2O2/c1-13-11-14-4-5-16(18(20)19(14)22-13)15-3-2-8-24(12-15)17(26)6-9-25-10-7-21-23-25;2-1-3/h3-5,7,10-11,22H,2,6,8-9,12H2,1H3;1H,(H,2,3).
What are the key properties of 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid?
1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid has a molecular weight of 399.43 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-fluoro-2-methyl-1H-indol-6-yl)-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one;formic acid is sourced from PubChem (CID 177170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).