2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid

C33H22F3NO2 — CID 164628235

IUPAC2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2Cc1cccc2ccccc12
InChIInChI=1S/C33H22F3NO2/c34-33(35,36)24-12-6-10-22(18-24)29-20-37(19-23-11-5-9-21-8-1-2-13-25(21)23)30-17-7-16-27(31(29)30)26-14-3-4-15-28(26)32(38)39/h1-18,20H,19H2,(H,38,39)
InChIKeyYGCPADWESJRXBM-UHFFFAOYSA-N
MW521.54 g/mol
LogP8.89
Rot. Bonds5

About 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid

2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid (PubChem CID 164628235) has the molecular formula C33H22F3NO2 and a molecular weight of 521.54 g/mol. Its IUPAC name is 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
PubChem CID164628235
Molecular FormulaC33H22F3NO2
Molecular Weight521.54 g/mol
Exact Mass521.16
IUPAC Name2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2Cc1cccc2ccccc12
InChIInChI=1S/C33H22F3NO2/c34-33(35,36)24-12-6-10-22(18-24)29-20-37(19-23-11-5-9-21-8-1-2-13-25(21)23)30-17-7-16-27(31(29)30)26-14-3-4-15-28(26)32(38)39/h1-18,20H,19H2,(H,38,39)
InChIKeyYGCPADWESJRXBM-UHFFFAOYSA-N
XLogP8.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The IUPAC name of 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid (CID 164628235) is 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid.
What is the SMILES notation for 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The canonical SMILES for 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid is O=C(O)c1ccccc1-c1cccc2c1c(-c1cccc(C(F)(F)F)c1)cn2Cc1cccc2ccccc12.
What is the InChIKey of 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
The InChIKey is YGCPADWESJRXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO2/c34-33(35,36)24-12-6-10-22(18-24)29-20-37(19-23-11-5-9-21-8-1-2-13-25(21)23)30-17-7-16-27(31(29)30)26-14-3-4-15-28(26)32(38)39/h1-18,20H,19H2,(H,38,39).
What are the key properties of 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid?
2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid has a molecular weight of 521.54 g/mol, XLogP of 8.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(naphthalen-1-ylmethyl)-3-[3-(trifluoromethyl)phenyl]indol-4-yl]benzoic acid is sourced from PubChem (CID 164628235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).