2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C28H29N3O3 — CID 10115186

IUPAC2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C28H29N3O3/c32-28(33)24-6-2-4-8-27(24)34-18-17-30-15-11-22(12-16-30)25-20-31(19-21-9-13-29-14-10-21)26-7-3-1-5-23(25)26/h1-10,13-14,20,22H,11-12,15-19H2,(H,32,33)
InChIKeyFHWWSGZJWMFRBI-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.04
Rot. Bonds8

About 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 10115186) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID10115186
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Name2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccncc3)c3ccccc23)CC1
InChIInChI=1S/C28H29N3O3/c32-28(33)24-6-2-4-8-27(24)34-18-17-30-15-11-22(12-16-30)25-20-31(19-21-9-13-29-14-10-21)26-7-3-1-5-23(25)26/h1-10,13-14,20,22H,11-12,15-19H2,(H,32,33)
InChIKeyFHWWSGZJWMFRBI-UHFFFAOYSA-N
XLogP5.04
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11282005
2-[2-[4-[1-(furan-2-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10195049
2-[2-[4-[1-(furan-3-ylmethyl)-5-methoxyindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10116340
2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 57099934
2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 91563968
4-bromo-3-[[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
CID 10185564
2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 90971983
2-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoic acid
CID 23009919
2-[carboxy-[4-[1-[(4-methoxyphenyl)methyl]indol-3-yl]piperidin-1-yl]methoxy]benzoic acid
CID 174438853
2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-3-methoxybenzoic acid;2-[2-[4-(1-butylpyrrolo[2,3-c]pyridin-3-yl)piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
CID 87966418
methyl 2-[2-[4-[1-(2-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
CID 68894902
3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11238716

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 10115186) is 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3ccncc3)c3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is FHWWSGZJWMFRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-28(33)24-6-2-4-8-27(24)34-18-17-30-15-11-22(12-16-30)25-20-31(19-21-9-13-29-14-10-21)26-7-3-1-5-23(25)26/h1-10,13-14,20,22H,11-12,15-19H2,(H,32,33).
What are the key properties of 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 455.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10115186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).