5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid

C16H11F2NO2 — CID 57431513

IUPAC5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C16H11F2NO2/c17-12-3-1-2-10(6-12)9-19-14-5-4-13(18)7-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyMPNDQLDEDAQJDE-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.67
Rot. Bonds3

About 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid

5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 57431513) has the molecular formula C16H11F2NO2 and a molecular weight of 287.27 g/mol. Its IUPAC name is 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID57431513
Molecular FormulaC16H11F2NO2
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(F)ccc2n1Cc1cccc(F)c1
InChIInChI=1S/C16H11F2NO2/c17-12-3-1-2-10(6-12)9-19-14-5-4-13(18)7-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeyMPNDQLDEDAQJDE-UHFFFAOYSA-N
XLogP3.67
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylic acid
CID 66850442
5-fluoro-1-[(3-nitrophenyl)methyl]indole-2-carboxylic acid
CID 22310932
1-[(3-fluorophenyl)methyl]-7-methylindole-2-carboxylic acid
CID 83968451
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
4-ethoxy-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 42803250
5-[(4-fluorobenzoyl)amino]-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 91634972
ethyl 1-[(3-fluorophenyl)methyl]-5-iodoindole-2-carboxylate
CID 66850777
5-[(3-fluorophenyl)methyl]-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxylic acid
CID 118159806
1-[(3-chlorophenyl)methyl]indole-2-carboxylic acid
CID 22310877
5-fluoro-1-[(3-fluorophenyl)methyl]-N-[6-(3-hydroxypyrrolidin-1-yl)-3-pyridinyl]indole-2-carboxamide
CID 57431515
N-[6-(dimethylamino)-4-methyl-3-pyridinyl]-5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxamide
CID 68929763
5-fluoro-1-[(3-fluorophenyl)methyl]-N-(7-hydroxypyrrolo[2,3-b]pyridin-5-yl)indole-2-carboxamide
CID 66846286

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid (CID 57431513) is 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(F)ccc2n1Cc1cccc(F)c1.
What is the InChIKey of 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is MPNDQLDEDAQJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO2/c17-12-3-1-2-10(6-12)9-19-14-5-4-13(18)7-11(14)8-15(19)16(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid?
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 287.27 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 57431513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).