1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole

C16H17F3N2 — CID 143531441

IUPAC1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole
SMILESCn1cc(C2=CCNCCC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3N2/c1-21-10-14(11-3-2-7-20-8-6-11)13-9-12(16(17,18)19)4-5-15(13)21/h4-6,9-10,20H,2-3,7-8H2,1H3
InChIKeyAKVXPIPIUQRYKS-UHFFFAOYSA-N
MW294.32 g/mol
LogP3.96
Rot. Bonds1

About 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole

1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole (PubChem CID 143531441) has the molecular formula C16H17F3N2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole.

Molecular Properties

Compound Name1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole
PubChem CID143531441
Molecular FormulaC16H17F3N2
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole
SMILESCn1cc(C2=CCNCCC2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C16H17F3N2/c1-21-10-14(11-3-2-7-20-8-6-11)13-9-12(16(17,18)19)4-5-15(13)21/h4-6,9-10,20H,2-3,7-8H2,1H3
InChIKeyAKVXPIPIUQRYKS-UHFFFAOYSA-N
XLogP3.96
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole?
The IUPAC name of 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole (CID 143531441) is 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole.
What is the SMILES notation for 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole?
The canonical SMILES for 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole is Cn1cc(C2=CCNCCC2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole?
The InChIKey is AKVXPIPIUQRYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2/c1-21-10-14(11-3-2-7-20-8-6-11)13-9-12(16(17,18)19)4-5-15(13)21/h4-6,9-10,20H,2-3,7-8H2,1H3.
What are the key properties of 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole?
1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole has a molecular weight of 294.32 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2,3,4,7-tetrahydro-1H-azepin-5-yl)-5-(trifluoromethyl)indole is sourced from PubChem (CID 143531441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).