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

C29H31ClN2O4S — CID 70017707

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

5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (PubChem CID 70017707) has the molecular formula C29H31ClN2O4S and a molecular weight of 539.10 g/mol. Its IUPAC name is 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
• PubChem CID: 70017707
• Molecular Formula: C29H31ClN2O4S
• Molecular Weight: 539.10 g/mol
• Exact Mass: 538.17
• IUPAC Name: 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
• SMILES: CCOc1ccc2c(c1)c(C1CCN(Cc3ccc(OC)c(C(=O)O)c3)CC1)cn2Cc1ccc(Cl)s1
• InChI: InChI=1S/C29H31ClN2O4S/c1-3-36-21-5-7-26-23(15-21)25(18-32(26)17-22-6-9-28(30)37-22)20-10-12-31(13-11-20)16-19-4-8-27(35-2)24(14-19)29(33)34/h4-9,14-15,18,20H,3,10-13,16-17H2,1-2H3,(H,33,34)
• InChIKey: USGMVJYDYVPCQT-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 63.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.10
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?

The IUPAC name of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid (CID 70017707) is 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid.

What is the SMILES notation for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?

The canonical SMILES for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is CCOc1ccc2c(c1)c(C1CCN(Cc3ccc(OC)c(C(=O)O)c3)CC1)cn2Cc1ccc(Cl)s1.

What is the InChIKey of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?

The InChIKey is USGMVJYDYVPCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4S/c1-3-36-21-5-7-26-23(15-21)25(18-32(26)17-22-6-9-28(30)37-22)20-10-12-31(13-11-20)16-19-4-8-27(35-2)24(14-19)29(33)34/h4-9,14-15,18,20H,3,10-13,16-17H2,1-2H3,(H,33,34).

What are the key properties of 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid?

5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid has a molecular weight of 539.10 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 70017707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).