3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

C26H22FNO3 — CID 22676775

IUPAC3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H22FNO3/c27-20-12-10-17(11-13-20)15-28-23-7-2-1-6-22(23)24(25(28)26(29)30)19-4-3-5-21(14-19)31-16-18-8-9-18/h1-7,10-14,18H,8-9,15-16H2,(H,29,30)
InChIKeyRWDJJPHHNAFYLX-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.98
Rot. Bonds7

About 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 22676775) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID22676775
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H22FNO3/c27-20-12-10-17(11-13-20)15-28-23-7-2-1-6-22(23)24(25(28)26(29)30)19-4-3-5-21(14-19)31-16-18-8-9-18/h1-7,10-14,18H,8-9,15-16H2,(H,29,30)
InChIKeyRWDJJPHHNAFYLX-UHFFFAOYSA-N
XLogP5.98
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.46
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(phenylmethoxy)-1H-indole-2-carboxylic acid
CID 81146
5-Methoxy-1-methyl-1H-indole-2-carboxylic acid
CID 647460
1-(5-Carboxypentyl)-5-((2,6-Dichlorobenzyl)Oxy)-1 H-Indole-2-Carboxylic Acid
CID 11113761
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
CID 1372
(3-carbamimidoylphenyl)methyl 5-(benzyloxy)-1-[(3-carbamimidoylphenyl)methyl]-1H-indole-2-carboxylate
CID 11082011
5-(4-Tert-Butylphenyl)-1-[4-(Propan-2-Yloxy)phenyl]-1h-Indole-2-Carboxylic Acid
CID 11510178
3-(3-(Naphthalen-1-yloxy)propyl)-1H-indole-2-carboxylic acid
CID 25100119
7-(2-Methylphenyl)-1-[2-(Morpholin-4-Yl)ethyl]-3-{3-[(Naphthalen-1-Yl)oxy]propyl}-1h-Indole-2-Carboxylic Acid
CID 25144061
7-(2-methylphenyl)-3-[3-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propyl]-1~{H}-indole-2-carboxylic acid
CID 68935925
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
5-phenoxy-1H-indole-2-carboxylic acid
CID 4270371
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 22676775) is 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2cccc(OCC3CC3)c2)c2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is RWDJJPHHNAFYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c27-20-12-10-17(11-13-20)15-28-23-7-2-1-6-22(23)24(25(28)26(29)30)19-4-3-5-21(14-19)31-16-18-8-9-18/h1-7,10-14,18H,8-9,15-16H2,(H,29,30).
What are the key properties of 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 415.46 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 22676775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).