5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

C27H32N2O3 — CID 11743551

IUPAC5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(CCC4CC4)c4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H32N2O3/c1-32-26-9-8-20(16-23(26)27(30)31)17-28-13-11-21(12-14-28)24-18-29(15-10-19-6-7-19)25-5-3-2-4-22(24)25/h2-5,8-9,16,18-19,21H,6-7,10-15,17H2,1H3,(H,30,31)
InChIKeyXHIJRFMHQFLSNS-UHFFFAOYSA-N
MW432.56 g/mol
LogP5.53
Rot. Bonds8

About 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 11743551) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID11743551
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(CCC4CC4)c4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H32N2O3/c1-32-26-9-8-20(16-23(26)27(30)31)17-28-13-11-21(12-14-28)24-18-29(15-10-19-6-7-19)25-5-3-2-4-22(24)25/h2-5,8-9,16,18-19,21H,6-7,10-15,17H2,1H3,(H,30,31)
InChIKeyXHIJRFMHQFLSNS-UHFFFAOYSA-N
XLogP5.53
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid with MolForge

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Related Compounds

5-[[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 10310032
5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 70017707
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
2-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzoic acid;hydrochloride
CID 171385032
5-[[(3R)-3-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99941724
2,2,2-trifluoro-1-[1-[3-[4-(2-methoxyphenyl)piperidin-1-yl]propyl]indol-3-yl]ethanone
CID 23641729
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11282005
3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11238716
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387
5-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 65339321
2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid
CID 174438853
2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10115186

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 11743551) is 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is COc1ccc(CN2CCC(c3cn(CCC4CC4)c4ccccc34)CC2)cc1C(=O)O.
What is the InChIKey of 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is XHIJRFMHQFLSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-32-26-9-8-20(16-23(26)27(30)31)17-28-13-11-21(12-14-28)24-18-29(15-10-19-6-7-19)25-5-3-2-4-22(24)25/h2-5,8-9,16,18-19,21H,6-7,10-15,17H2,1H3,(H,30,31).
What are the key properties of 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 432.56 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(2-cyclopropylethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 11743551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).