1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol

C15H18F2N2O — CID 169001103

IUPAC1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2c[nH]c3cc(F)cc(F)c23)C1
InChIInChI=1S/C15H18F2N2O/c1-15(20)3-5-19(9-15)4-2-10-8-18-13-7-11(16)6-12(17)14(10)13/h6-8,18,20H,2-5,9H2,1H3
InChIKeyCMTWSHNEXZDLBQ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.45
Rot. Bonds3

About 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol

1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol (PubChem CID 169001103) has the molecular formula C15H18F2N2O and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
PubChem CID169001103
Molecular FormulaC15H18F2N2O
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(CCc2c[nH]c3cc(F)cc(F)c23)C1
InChIInChI=1S/C15H18F2N2O/c1-15(20)3-5-19(9-15)4-2-10-8-18-13-7-11(16)6-12(17)14(10)13/h6-8,18,20H,2-5,9H2,1H3
InChIKeyCMTWSHNEXZDLBQ-UHFFFAOYSA-N
XLogP2.45
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol (CID 169001103) is 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(CCc2c[nH]c3cc(F)cc(F)c23)C1.
What is the InChIKey of 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
The InChIKey is CMTWSHNEXZDLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O/c1-15(20)3-5-19(9-15)4-2-10-8-18-13-7-11(16)6-12(17)14(10)13/h6-8,18,20H,2-5,9H2,1H3.
What are the key properties of 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol?
1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol has a molecular weight of 280.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,6-difluoro-1H-indol-3-yl)ethyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 169001103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).