1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol

C28H31ClN2O3S — CID 134107829

About 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol

1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol (PubChem CID 134107829) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol
• PubChem CID: 134107829
• Molecular Formula: C28H31ClN2O3S
• Molecular Weight: 511.09 g/mol
• Exact Mass: 510.17
• IUPAC Name: 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol
• SMILES: COc1ccc(CCOc2ccc3c(c2)c(CN2CCC(O)CC2)cn3Cc2ccc(Cl)s2)cc1
• InChI: InChI=1S/C28H31ClN2O3S/c1-33-23-4-2-20(3-5-23)12-15-34-24-6-8-27-26(16-24)21(17-30-13-10-22(32)11-14-30)18-31(27)19-25-7-9-28(29)35-25/h2-9,16,18,22,32H,10-15,17,19H2,1H3
• InChIKey: MUGCWNJTHDPZHG-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 46.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.09
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol?

The IUPAC name of 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol (CID 134107829) is 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol.

What is the SMILES notation for 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol?

The canonical SMILES for 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol is COc1ccc(CCOc2ccc3c(c2)c(CN2CCC(O)CC2)cn3Cc2ccc(Cl)s2)cc1.

What is the InChIKey of 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol?

The InChIKey is MUGCWNJTHDPZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-33-23-4-2-20(3-5-23)12-15-34-24-6-8-27-26(16-24)21(17-30-13-10-22(32)11-14-30)18-31(27)19-25-7-9-28(29)35-25/h2-9,16,18,22,32H,10-15,17,19H2,1H3.

What are the key properties of 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol?

1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol has a molecular weight of 511.09 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[(5-chlorothiophen-2-yl)methyl]-5-[2-(4-methoxyphenyl)ethoxy]indol-3-yl]methyl]piperidin-4-ol is sourced from PubChem (CID 134107829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).