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

C26H22FNO3 — CID 10158776

IUPAC3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H22FNO3/c27-20-11-7-17(8-12-20)15-28-23-4-2-1-3-22(23)24(25(28)26(29)30)19-9-13-21(14-10-19)31-16-18-5-6-18/h1-4,7-14,18H,5-6,15-16H2,(H,29,30)
InChIKeyQFNOTMIIPGZSQM-UHFFFAOYSA-N
MW415.46 g/mol
LogP5.98
Rot. Bonds7

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

3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 10158776) has the molecular formula C26H22FNO3 and a molecular weight of 415.46 g/mol. Its IUPAC name is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID10158776
Molecular FormulaC26H22FNO3
Molecular Weight415.46 g/mol
Exact Mass415.16
IUPAC Name3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1ccc(F)cc1
InChIInChI=1S/C26H22FNO3/c27-20-11-7-17(8-12-20)15-28-23-4-2-1-3-22(23)24(25(28)26(29)30)19-9-13-21(14-10-19)31-16-18-5-6-18/h1-4,7-14,18H,5-6,15-16H2,(H,29,30)
InChIKeyQFNOTMIIPGZSQM-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
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(4-methoxy-phenyl)-1H-indole-6-carboxylic acid
CID 5275450
4-(3-(9H-carbazol-9-yl)-2-hydroxypropoxy)benzoic acid
CID 2771946
(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
1-[3-(Naphthalen-1-Yloxy)propyl]-5,6-Dihydro-4h-Pyrrolo[3,2,1-Ij]quinoline-2-Carboxylic Acid
CID 91754241
2-(4-Benzyloxy-phenyl)-3-cyclohexyl-1-dimethylcarbamoylmethyl-1H-indole-6-carboxylic acid
CID 5275451
1-(4-Fluorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 3448892
Chiglitazar
CID 71402018

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 10158776) is 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is O=C(O)c1c(-c2ccc(OCC3CC3)cc2)c2ccccc2n1Cc1ccc(F)cc1.
What is the InChIKey of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is QFNOTMIIPGZSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO3/c27-20-11-7-17(8-12-20)15-28-23-4-2-1-3-22(23)24(25(28)26(29)30)19-9-13-21(14-10-19)31-16-18-5-6-18/h1-4,7-14,18H,5-6,15-16H2,(H,29,30).
What are the key properties of 3-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
3-[4-(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-[4-(cyclopropylmethoxy)phenyl]-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10158776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).