2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole

C24H24F6N2 — CID 59921038

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole
SMILESCC1CCCN(CCc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3ccccc23)C1
InChIInChI=1S/C24H24F6N2/c1-15-5-4-9-32(14-15)10-8-20-19-6-2-3-7-21(19)31-22(20)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h2-3,6-7,11-13,15,31H,4-5,8-10,14H2,1H3
InChIKeyRWXCBAQNILSMMU-UHFFFAOYSA-N
MW454.46 g/mol
LogP7.15
Rot. Bonds4

About 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole

2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole (PubChem CID 59921038) has the molecular formula C24H24F6N2 and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole
PubChem CID59921038
Molecular FormulaC24H24F6N2
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole
SMILESCC1CCCN(CCc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3ccccc23)C1
InChIInChI=1S/C24H24F6N2/c1-15-5-4-9-32(14-15)10-8-20-19-6-2-3-7-21(19)31-22(20)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h2-3,6-7,11-13,15,31H,4-5,8-10,14H2,1H3
InChIKeyRWXCBAQNILSMMU-UHFFFAOYSA-N
XLogP7.15
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.46
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole (CID 59921038) is 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole is CC1CCCN(CCc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[nH]c3ccccc23)C1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole?
The InChIKey is RWXCBAQNILSMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N2/c1-15-5-4-9-32(14-15)10-8-20-19-6-2-3-7-21(19)31-22(20)16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h2-3,6-7,11-13,15,31H,4-5,8-10,14H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole?
2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole has a molecular weight of 454.46 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(3-methylpiperidin-1-yl)ethyl]-1H-indole is sourced from PubChem (CID 59921038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).