2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride

C18H16ClF3N2O2 — CID 67883634

IUPAC2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1c(NCc2cccc(C(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O2.ClH/c19-18(20,21)12-5-3-4-11(8-12)10-22-17-14(9-16(24)25)13-6-1-2-7-15(13)23-17;/h1-8,22-23H,9-10H2,(H,24,25);1H
InChIKeyPDTHORQICSNVBS-UHFFFAOYSA-N
MW384.79 g/mol
LogP4.85
Rot. Bonds5

About 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride

2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride (PubChem CID 67883634) has the molecular formula C18H16ClF3N2O2 and a molecular weight of 384.79 g/mol. Its IUPAC name is 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride
PubChem CID67883634
Molecular FormulaC18H16ClF3N2O2
Molecular Weight384.79 g/mol
Exact Mass384.09
IUPAC Name2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1c(NCc2cccc(C(F)(F)F)c2)[nH]c2ccccc12
InChIInChI=1S/C18H15F3N2O2.ClH/c19-18(20,21)12-5-3-4-11(8-12)10-22-17-14(9-16(24)25)13-6-1-2-7-15(13)23-17;/h1-8,22-23H,9-10H2,(H,24,25);1H
InChIKeyPDTHORQICSNVBS-UHFFFAOYSA-N
XLogP4.85
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.79
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[2-(benzylamino)-1H-indol-3-yl]acetate
CID 57046316
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
N-[[3-(trifluoromethyl)phenyl]methyl]aniline
CID 10658372
2-(2-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 2569861
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride
CID 67883595
2-(2-fluoro-1H-indol-3-yl)acetic acid
CID 22642493
N-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]benzamide
CID 26887208
2-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]sulfonylacetic acid
CID 3767269
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
3-[[3-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 28830273
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride (CID 67883634) is 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride is Cl.O=C(O)Cc1c(NCc2cccc(C(F)(F)F)c2)[nH]c2ccccc12.
What is the InChIKey of 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride?
The InChIKey is PDTHORQICSNVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2.ClH/c19-18(20,21)12-5-3-4-11(8-12)10-22-17-14(9-16(24)25)13-6-1-2-7-15(13)23-17;/h1-8,22-23H,9-10H2,(H,24,25);1H.
What are the key properties of 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride?
2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride has a molecular weight of 384.79 g/mol, XLogP of 4.85, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(trifluoromethyl)phenyl]methylamino]-1H-indol-3-yl]acetic acid;hydrochloride is sourced from PubChem (CID 67883634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).