2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C27H34N2O4 — CID 57099934

IUPAC2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCC(C)OC(C)n1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C27H34N2O4/c1-19(2)33-20(3)29-18-24(22-8-4-6-10-25(22)29)21-12-14-28(15-13-21)16-17-32-26-11-7-5-9-23(26)27(30)31/h4-11,18-21H,12-17H2,1-3H3,(H,30,31)
InChIKeyMDZTWYCNMQHYSE-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.54
Rot. Bonds9

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

2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 57099934) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID57099934
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCC(C)OC(C)n1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C27H34N2O4/c1-19(2)33-20(3)29-18-24(22-8-4-6-10-25(22)29)21-12-14-28(15-13-21)16-17-32-26-11-7-5-9-23(26)27(30)31/h4-11,18-21H,12-17H2,1-3H3,(H,30,31)
InChIKeyMDZTWYCNMQHYSE-UHFFFAOYSA-N
XLogP5.54
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-[1-[1-(1,3-dioxolan-2-yl)ethyl]indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 91563968
2-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 90971983
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 11282005
2-[2-[4-[1-(pyridin-4-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 10115186
methyl 2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoate
CID 91487201
2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-3-methoxybenzoic acid
CID 91511001
2-[3-[2-[4-[1-(3-methylbutan-2-yl)indol-3-yl]piperidin-1-yl]ethoxy]phenyl]acetic acid
CID 90750951
2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
CID 91602797
2-methoxy-6-[2-[4-[1-(1-methoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 91063014
2-[2-[4-[1-(1-ethoxyethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]ethoxy]-4-methoxybenzoic acid
CID 90803289
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-methylazepan-1-yl)ethoxy]benzoic acid
CID 63622429

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 57099934) is 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is CC(C)OC(C)n1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is MDZTWYCNMQHYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-19(2)33-20(3)29-18-24(22-8-4-6-10-25(22)29)21-12-14-28(15-13-21)16-17-32-26-11-7-5-9-23(26)27(30)31/h4-11,18-21H,12-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 450.58 g/mol, XLogP of 5.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(1-propan-2-yloxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 57099934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).