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

C29H31ClN2O4S — CID 70017707

IUPAC5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCCOc1ccc2c(c1)c(C1CCN(Cc3ccc(OC)c(C(=O)O)c3)CC1)cn2Cc1ccc(Cl)s1
InChIInChI=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)
InChIKeyUSGMVJYDYVPCQT-UHFFFAOYSA-N
MW539.10 g/mol
LogP6.89
Rot. Bonds9

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 Name5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
PubChem CID70017707
Molecular FormulaC29H31ClN2O4S
Molecular Weight539.10 g/mol
Exact Mass538.17
IUPAC Name5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]-5-ethoxyindol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
SMILESCCOc1ccc2c(c1)c(C1CCN(Cc3ccc(OC)c(C(=O)O)c3)CC1)cn2Cc1ccc(Cl)s1
InChIInChI=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)
InChIKeyUSGMVJYDYVPCQT-UHFFFAOYSA-N
XLogP6.89
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.10
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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).