[1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone

C23H28N2O2 — CID 56695104

IUPAC[1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(C)c3ccccc3n2CC(O)CNC(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-15(2)24-13-19(26)14-25-21-8-6-5-7-20(21)17(4)22(25)23(27)18-11-9-16(3)10-12-18/h5-12,15,19,24,26H,13-14H2,1-4H3
InChIKeyMMJWCOOTGZPJFB-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.85
Rot. Bonds7

About [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone

[1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone (PubChem CID 56695104) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone
PubChem CID56695104
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c(C)c3ccccc3n2CC(O)CNC(C)C)cc1
InChIInChI=1S/C23H28N2O2/c1-15(2)24-13-19(26)14-25-21-8-6-5-7-20(21)17(4)22(25)23(27)18-11-9-16(3)10-12-18/h5-12,15,19,24,26H,13-14H2,1-4H3
InChIKeyMMJWCOOTGZPJFB-UHFFFAOYSA-N
XLogP3.85
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.85
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 [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone (CID 56695104) is [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2c(C)c3ccccc3n2CC(O)CNC(C)C)cc1.
What is the InChIKey of [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is MMJWCOOTGZPJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15(2)24-13-19(26)14-25-21-8-6-5-7-20(21)17(4)22(25)23(27)18-11-9-16(3)10-12-18/h5-12,15,19,24,26H,13-14H2,1-4H3.
What are the key properties of [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone?
[1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 364.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 56695104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).