4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid

C27H28N2O4 — CID 22729075

IUPAC4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[nH]1
InChIInChI=1S/C27H28N2O4/c30-22(17-33-26-7-3-6-24-23(26)15-25(28-24)27(31)32)16-29-12-10-19(11-13-29)21-9-8-18-4-1-2-5-20(18)14-21/h1-9,14-15,19,22,28,30H,10-13,16-17H2,(H,31,32)
InChIKeyUDDFRWOIMIWPEH-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.64
Rot. Bonds7

About 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid

4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid (PubChem CID 22729075) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
PubChem CID22729075
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[nH]1
InChIInChI=1S/C27H28N2O4/c30-22(17-33-26-7-3-6-24-23(26)15-25(28-24)27(31)32)16-29-12-10-19(11-13-29)21-9-8-18-4-1-2-5-20(18)14-21/h1-9,14-15,19,22,28,30H,10-13,16-17H2,(H,31,32)
InChIKeyUDDFRWOIMIWPEH-UHFFFAOYSA-N
XLogP4.64
TPSA85.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indol-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 22729278
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indole-2-carboxylic acid
CID 21327275
ethyl 7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylate;7-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-benzofuran-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid;4-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methylindole-2-carboxylic acid
CID 158935150
1-[[2-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 135794314
1-[[2-(1-hydroxyethyl)-1-benzofuran-4-yl]oxy]-3-(4-naphthalen-2-ylpiperidin-1-yl)propan-2-ol
CID 22729129
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-N,N-dimethyl-1H-indole-2-carboxamide
CID 154004811
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-N,N-dimethyl-1-propan-2-ylindole-2-carboxamide
CID 22729214
(3Z)-3-[[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]methylidene]pyrrolidin-2-one
CID 18446034
(E)-3-[2-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methyl-N-phenylprop-2-enamide
CID 11477925
ethyl (1R)-4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1-methyl-1-(2-methylpropyl)indol-1-ium-2-carboxylate
CID 91117226
3-[2-[(2S)-2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]phenyl]-N-methoxy-N-methylprop-2-enamide
CID 139825583
benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
CID 21327281

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid?
The IUPAC name of 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid (CID 22729075) is 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid is O=C(O)c1cc2c(OCC(O)CN3CCC(c4ccc5ccccc5c4)CC3)cccc2[nH]1.
What is the InChIKey of 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid?
The InChIKey is UDDFRWOIMIWPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c30-22(17-33-26-7-3-6-24-23(26)15-25(28-24)27(31)32)16-29-12-10-19(11-13-29)21-9-8-18-4-1-2-5-20(18)14-21/h1-9,14-15,19,22,28,30H,10-13,16-17H2,(H,31,32).
What are the key properties of 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid?
4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid has a molecular weight of 444.53 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(4-naphthalen-2-ylpiperidin-1-yl)propoxy]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 22729075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).