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

C26H32N2O3 — CID 10409896

IUPAC5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCCCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C26H32N2O3/c1-3-4-13-28-18-23(21-7-5-6-8-24(21)28)20-11-14-27(15-12-20)17-19-9-10-25(31-2)22(16-19)26(29)30/h5-10,16,18,20H,3-4,11-15,17H2,1-2H3,(H,29,30)
InChIKeyKCECOARVNICXJO-UHFFFAOYSA-N
MW420.55 g/mol
LogP5.53
Rot. Bonds8

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

5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 10409896) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID10409896
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCCCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C26H32N2O3/c1-3-4-13-28-18-23(21-7-5-6-8-24(21)28)20-11-14-27(15-12-20)17-19-9-10-25(31-2)22(16-19)26(29)30/h5-10,16,18,20H,3-4,11-15,17H2,1-2H3,(H,29,30)
InChIKeyKCECOARVNICXJO-UHFFFAOYSA-N
XLogP5.53
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 10409896) is 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid is CCCCn1cc(C2CCN(Cc3ccc(OC)c(C(=O)O)c3)CC2)c2ccccc21.
What is the InChIKey of 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
The InChIKey is KCECOARVNICXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-3-4-13-28-18-23(21-7-5-6-8-24(21)28)20-11-14-27(15-12-20)17-19-9-10-25(31-2)22(16-19)26(29)30/h5-10,16,18,20H,3-4,11-15,17H2,1-2H3,(H,29,30).
What are the key properties of 5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid?
5-[[4-(1-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 420.55 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-butylindol-3-yl)piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 10409896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).