2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole

C16H18F3N2O+ — CID 178091806

IUPAC2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole
SMILESCc1[nH]c2cccc(OC(F)(F)F)c2c1CC1=[N+](C)CCC1
InChIInChI=1S/C16H18F3N2O/c1-10-12(9-11-5-4-8-21(11)2)15-13(20-10)6-3-7-14(15)22-16(17,18)19/h3,6-7,20H,4-5,8-9H2,1-2H3/q+1
InChIKeySXTPXTLIVVZXFP-UHFFFAOYSA-N
MW311.33 g/mol
LogP3.79
Rot. Bonds3

About 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole

2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole (PubChem CID 178091806) has the molecular formula C16H18F3N2O+ and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole
PubChem CID178091806
Molecular FormulaC16H18F3N2O+
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole
SMILESCc1[nH]c2cccc(OC(F)(F)F)c2c1CC1=[N+](C)CCC1
InChIInChI=1S/C16H18F3N2O/c1-10-12(9-11-5-4-8-21(11)2)15-13(20-10)6-3-7-14(15)22-16(17,18)19/h3,6-7,20H,4-5,8-9H2,1-2H3/q+1
InChIKeySXTPXTLIVVZXFP-UHFFFAOYSA-N
XLogP3.79
TPSA28.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole?
The IUPAC name of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole (CID 178091806) is 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole.
What is the SMILES notation for 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole?
The canonical SMILES for 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole is Cc1[nH]c2cccc(OC(F)(F)F)c2c1CC1=[N+](C)CCC1.
What is the InChIKey of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole?
The InChIKey is SXTPXTLIVVZXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N2O/c1-10-12(9-11-5-4-8-21(11)2)15-13(20-10)6-3-7-14(15)22-16(17,18)19/h3,6-7,20H,4-5,8-9H2,1-2H3/q+1.
What are the key properties of 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole?
2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole has a molecular weight of 311.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)methyl]-4-(trifluoromethoxy)-1H-indole is sourced from PubChem (CID 178091806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).