3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride

C18H23ClN2O2 — CID 70077423

IUPAC3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride
SMILESCc1ccc2c(c1)NC(=O)C2(CCCN)c1ccccc1.Cl.O
InChIInChI=1S/C18H20N2O.ClH.H2O/c1-13-8-9-15-16(12-13)20-17(21)18(15,10-5-11-19)14-6-3-2-4-7-14;;/h2-4,6-9,12H,5,10-11,19H2,1H3,(H,20,21);1H;1H2
InChIKeyWBOBNTZDMPOVSC-UHFFFAOYSA-N
MW334.85 g/mol
LogP2.57
Rot. Bonds4

About 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride

3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride (PubChem CID 70077423) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride.

Molecular Properties

Compound Name3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride
PubChem CID70077423
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride
SMILESCc1ccc2c(c1)NC(=O)C2(CCCN)c1ccccc1.Cl.O
InChIInChI=1S/C18H20N2O.ClH.H2O/c1-13-8-9-15-16(12-13)20-17(21)18(15,10-5-11-19)14-6-3-2-4-7-14;;/h2-4,6-9,12H,5,10-11,19H2,1H3,(H,20,21);1H;1H2
InChIKeyWBOBNTZDMPOVSC-UHFFFAOYSA-N
XLogP2.57
TPSA86.62 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride?
The IUPAC name of 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride (CID 70077423) is 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride.
What is the SMILES notation for 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride?
The canonical SMILES for 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride is Cc1ccc2c(c1)NC(=O)C2(CCCN)c1ccccc1.Cl.O.
What is the InChIKey of 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride?
The InChIKey is WBOBNTZDMPOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O.ClH.H2O/c1-13-8-9-15-16(12-13)20-17(21)18(15,10-5-11-19)14-6-3-2-4-7-14;;/h2-4,6-9,12H,5,10-11,19H2,1H3,(H,20,21);1H;1H2.
What are the key properties of 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride?
3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride has a molecular weight of 334.85 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropyl)-6-methyl-3-phenyl-1H-indol-2-one;hydrate;hydrochloride is sourced from PubChem (CID 70077423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).