5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

C28H27FN2O3 — CID 10139313

IUPAC5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CNC4CC4)cc23)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-34-23-12-6-20(7-13-23)26-24-15-19(16-30-22-10-11-22)5-14-25(24)31(27(26)28(32)33)17-18-3-8-21(29)9-4-18/h3-9,12-15,22,30H,2,10-11,16-17H2,1H3,(H,32,33)
InChIKeyOTAPOSCWZHWVDO-UHFFFAOYSA-N
MW458.53 g/mol
LogP5.84
Rot. Bonds9

About 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid

5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (PubChem CID 10139313) has the molecular formula C28H27FN2O3 and a molecular weight of 458.53 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
PubChem CID10139313
Molecular FormulaC28H27FN2O3
Molecular Weight458.53 g/mol
Exact Mass458.20
IUPAC Name5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid
SMILESCCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CNC4CC4)cc23)cc1
InChIInChI=1S/C28H27FN2O3/c1-2-34-23-12-6-20(7-13-23)26-24-15-19(16-30-22-10-11-22)5-14-25(24)31(27(26)28(32)33)17-18-3-8-21(29)9-4-18/h3-9,12-15,22,30H,2,10-11,16-17H2,1H3,(H,32,33)
InChIKeyOTAPOSCWZHWVDO-UHFFFAOYSA-N
XLogP5.84
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Ned-19
CID 1427628
(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
6-[(2,5-difluorophenyl)methyl]-8-(2-oxo-1H-pyridin-3-yl)-2,3-dihydrofuro[2,3-e]indole-7-carboxylic acid
CID 25173543
2-[4-[[5-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
CID 71074518
(S)-4'-((5-(1-(4-Methoxyphenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075179
Chiglitazar
CID 71402018
[4-[2-[7-(2-Methoxycarbonyl-5-phenylmethoxyindol-1-yl)heptoxy]-2-oxoethyl]phenyl]-trimethylazanium iodide
CID 9831523
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183687
4-[1-(carboxymethyl)-2-methyl-7-[(E)-2-[4-[4-(2,3,4,5-tetrafluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183689

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The IUPAC name of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid (CID 10139313) is 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The canonical SMILES for 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is CCOc1ccc(-c2c(C(=O)O)n(Cc3ccc(F)cc3)c3ccc(CNC4CC4)cc23)cc1.
What is the InChIKey of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
The InChIKey is OTAPOSCWZHWVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O3/c1-2-34-23-12-6-20(7-13-23)26-24-15-19(16-30-22-10-11-22)5-14-25(24)31(27(26)28(32)33)17-18-3-8-21(29)9-4-18/h3-9,12-15,22,30H,2,10-11,16-17H2,1H3,(H,32,33).
What are the key properties of 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid?
5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid has a molecular weight of 458.53 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]indole-2-carboxylic acid is sourced from PubChem (CID 10139313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).