5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

C27H27FN2O4 — CID 10139591

IUPAC5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H27FN2O4/c1-33-26-5-2-18(12-23(26)27(31)32)14-29-9-6-20(7-10-29)24-16-30(15-19-8-11-34-17-19)25-13-21(28)3-4-22(24)25/h2-5,8,11-13,16-17,20H,6-7,9-10,14-15H2,1H3,(H,31,32)
InChIKeyPLADVISFXRAPMA-UHFFFAOYSA-N
MW462.52 g/mol
LogP5.51
Rot. Bonds7

About 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10139591) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10139591
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4cc(F)ccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H27FN2O4/c1-33-26-5-2-18(12-23(26)27(31)32)14-29-9-6-20(7-10-29)24-16-30(15-19-8-11-34-17-19)25-13-21(28)3-4-22(24)25/h2-5,8,11-13,16-17,20H,6-7,9-10,14-15H2,1H3,(H,31,32)
InChIKeyPLADVISFXRAPMA-UHFFFAOYSA-N
XLogP5.51
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

FXIa-IN-7
CID 146672980
1-[2-[3-[(3S)-3-amino-2,3-dihydro-1-benzofuran-5-yl]-5-propan-2-ylphenyl]-2-hydroxyethyl]indole-7-carboxylic acid
CID 156020592
1-Cyclohexyl-2-(3-furyl)-3-methyl-indole-5-carboxylic acid
CID 16076181
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585
2-{2-[4-(1-Butyl-1H-indol-3-yl)-piperidin-1-yl]-ethoxy}-benzoic acid
CID 9802248
2-{2-[4-(1-cyclopropylmethyl-1H-indol-3-yl)piperidin-1-yl]ethoxy}benzoic acid
CID 9823337
4-(2-(4-(1-(2-ethoxyethyl)-1H-indol-3-yl)piperidin-1-yl)ethoxy)benzoic acid
CID 9889248
2-{2-[4-(1-cyclopropylmethyl-6-fluoro-1H-indol-3-yl)piperidin-1-yl]ethoxy}benzoic acid
CID 9932752
2-methoxy-5-{4-[1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid
CID 9979651
5-{4-[6-fluoro-1-(2-methoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}-2-methoxybenzoic acid
CID 10003369
5-[4-(1-Furan-3-ylmethyl-1H-indol-3-yl)-piperidin-1-ylmethyl]-2-methoxy-benzoic acid
CID 10114407

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 10139591) is 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC(c3cn(Cc4ccoc4)c4cc(F)ccc34)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is PLADVISFXRAPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-33-26-5-2-18(12-23(26)27(31)32)14-29-9-6-20(7-10-29)24-16-30(15-19-8-11-34-17-19)25-13-21(28)3-4-22(24)25/h2-5,8,11-13,16-17,20H,6-7,9-10,14-15H2,1H3,(H,31,32).
What are the key properties of 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 462.52 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10139591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).