4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid

C22H22N2O3 — CID 72907720

IUPAC4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCn1ccc2c(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)cccc21
InChIInChI=1S/C22H22N2O3/c1-23-13-11-18-19(5-2-6-20(18)23)21(25)24-12-3-4-17(14-24)15-7-9-16(10-8-15)22(26)27/h2,5-11,13,17H,3-4,12,14H2,1H3,(H,26,27)
InChIKeyTURQOJLBUYIMAQ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.90
Rot. Bonds3

About 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid

4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72907720) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72907720
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid
SMILESCn1ccc2c(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)cccc21
InChIInChI=1S/C22H22N2O3/c1-23-13-11-18-19(5-2-6-20(18)23)21(25)24-12-3-4-17(14-24)15-7-9-16(10-8-15)22(26)27/h2,5-11,13,17H,3-4,12,14H2,1H3,(H,26,27)
InChIKeyTURQOJLBUYIMAQ-UHFFFAOYSA-N
XLogP3.90
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid (CID 72907720) is 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid is Cn1ccc2c(C(=O)N3CCCC(c4ccc(C(=O)O)cc4)C3)cccc21.
What is the InChIKey of 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is TURQOJLBUYIMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-23-13-11-18-19(5-2-6-20(18)23)21(25)24-12-3-4-17(14-24)15-7-9-16(10-8-15)22(26)27/h2,5-11,13,17H,3-4,12,14H2,1H3,(H,26,27).
What are the key properties of 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid?
4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 362.43 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1-methylindole-4-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72907720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).