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

C26H22ClF3N2O4 — CID 67883855

IUPAC2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
SMILESCl.O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H21F3N2O4.ClH/c27-26(28,29)19-10-6-9-18(13-19)14-30-23(24(32)33)21-15-31(22-12-5-4-11-20(21)22)25(34)35-16-17-7-2-1-3-8-17;/h1-13,15,23,30H,14,16H2,(H,32,33);1H
InChIKeyBYAGKSIHBIBEEK-UHFFFAOYSA-N
MW518.92 g/mol
LogP6.18
Rot. Bonds7

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

2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride (PubChem CID 67883855) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
PubChem CID67883855
Molecular FormulaC26H22ClF3N2O4
Molecular Weight518.92 g/mol
Exact Mass518.12
IUPAC Name2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride
SMILESCl.O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C26H21F3N2O4.ClH/c27-26(28,29)19-10-6-9-18(13-19)14-30-23(24(32)33)21-15-31(22-12-5-4-11-20(21)22)25(34)35-16-17-7-2-1-3-8-17;/h1-13,15,23,30H,14,16H2,(H,32,33);1H
InChIKeyBYAGKSIHBIBEEK-UHFFFAOYSA-N
XLogP6.18
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 19796590
ethyl 2-(1-benzylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetate;hydrochloride
CID 67883986
2-(1-benzyl-5-hydroxyindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid
CID 54427132
ethyl 3-[3-methoxy-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]propyl]indole-1-carboxylate
CID 19796633
methyl 2-[(1-benzylindol-3-yl)methylamino]-2-[3-(trifluoromethyl)phenyl]acetate
CID 57248001
benzyl 4-(difluoromethyl)indole-1-carboxylate
CID 175995235
[3,5-bis(trifluoromethyl)phenyl]methyl 3-[(2R)-2-acetamidopropyl]indole-1-carboxylate
CID 90281040
2-(1-benzylindol-3-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]acetohydrazide
CID 54467660
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
2-[2-benzyl-1-[phenyl-[[3-(trifluoromethyl)phenyl]methylamino]methyl]indol-3-yl]acetic acid;hydrochloride
CID 67883595
methyl 2-[[3-(trifluoromethyl)phenyl]methylamino]propanoate
CID 60691144

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride?
The IUPAC name of 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride (CID 67883855) is 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride.
What is the SMILES notation for 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride?
The canonical SMILES for 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride is Cl.O=C(O)C(NCc1cccc(C(F)(F)F)c1)c1cn(C(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride?
The InChIKey is BYAGKSIHBIBEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O4.ClH/c27-26(28,29)19-10-6-9-18(13-19)14-30-23(24(32)33)21-15-31(22-12-5-4-11-20(21)22)25(34)35-16-17-7-2-1-3-8-17;/h1-13,15,23,30H,14,16H2,(H,32,33);1H.
What are the key properties of 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride?
2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride has a molecular weight of 518.92 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylmethoxycarbonylindol-3-yl)-2-[[3-(trifluoromethyl)phenyl]methylamino]acetic acid;hydrochloride is sourced from PubChem (CID 67883855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).