(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone

C21H28FN3O3 — CID 110123307

IUPAC(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCC(O)(CN3CCOCC3)CC2)[nH]c2ccc(F)cc12
InChIInChI=1S/C21H28FN3O3/c1-15-17-13-16(22)3-4-18(17)23-19(15)20(26)25-7-2-5-21(27,6-8-25)14-24-9-11-28-12-10-24/h3-4,13,23,27H,2,5-12,14H2,1H3
InChIKeyNXLKKZOUSMXPDP-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.30
Rot. Bonds3

About (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone

(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone (PubChem CID 110123307) has the molecular formula C21H28FN3O3 and a molecular weight of 389.47 g/mol. Its IUPAC name is (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
PubChem CID110123307
Molecular FormulaC21H28FN3O3
Molecular Weight389.47 g/mol
Exact Mass389.21
IUPAC Name(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone
SMILESCc1c(C(=O)N2CCCC(O)(CN3CCOCC3)CC2)[nH]c2ccc(F)cc12
InChIInChI=1S/C21H28FN3O3/c1-15-17-13-16(22)3-4-18(17)23-19(15)20(26)25-7-2-5-21(27,6-8-25)14-24-9-11-28-12-10-24/h3-4,13,23,27H,2,5-12,14H2,1H3
InChIKeyNXLKKZOUSMXPDP-UHFFFAOYSA-N
XLogP2.30
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
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 (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The IUPAC name of (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone (CID 110123307) is (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The canonical SMILES for (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone is Cc1c(C(=O)N2CCCC(O)(CN3CCOCC3)CC2)[nH]c2ccc(F)cc12.
What is the InChIKey of (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
The InChIKey is NXLKKZOUSMXPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3/c1-15-17-13-16(22)3-4-18(17)23-19(15)20(26)25-7-2-5-21(27,6-8-25)14-24-9-11-28-12-10-24/h3-4,13,23,27H,2,5-12,14H2,1H3.
What are the key properties of (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone?
(5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone has a molecular weight of 389.47 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-methyl-1H-indol-2-yl)-[4-hydroxy-4-(morpholin-4-ylmethyl)azepan-1-yl]methanone is sourced from PubChem (CID 110123307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).