ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate

C28H30ClN3O3S — CID 68893985

IUPACethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cnccc34)CC2)ccc1OC
InChIInChI=1S/C28H30ClN3O3S/c1-3-35-28(33)23-14-19(4-6-26(23)34-2)16-31-12-9-20(10-13-31)24-18-32(17-21-5-7-27(29)36-21)25-15-30-11-8-22(24)25/h4-8,11,14-15,18,20H,3,9-10,12-13,16-17H2,1-2H3
InChIKeyZEJATSKNIRCBIA-UHFFFAOYSA-N
MW524.09 g/mol
LogP6.36
Rot. Bonds8

About ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate

ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate (PubChem CID 68893985) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Nameethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate
PubChem CID68893985
Molecular FormulaC28H30ClN3O3S
Molecular Weight524.09 g/mol
Exact Mass523.17
IUPAC Nameethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate
SMILESCCOC(=O)c1cc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cnccc34)CC2)ccc1OC
InChIInChI=1S/C28H30ClN3O3S/c1-3-35-28(33)23-14-19(4-6-26(23)34-2)16-31-12-9-20(10-13-31)24-18-32(17-21-5-7-27(29)36-21)25-15-30-11-8-22(24)25/h4-8,11,14-15,18,20H,3,9-10,12-13,16-17H2,1-2H3
InChIKeyZEJATSKNIRCBIA-UHFFFAOYSA-N
XLogP6.36
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate?
The IUPAC name of ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate (CID 68893985) is ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate.
What is the SMILES notation for ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate?
The canonical SMILES for ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate is CCOC(=O)c1cc(CN2CCC(c3cn(Cc4ccc(Cl)s4)c4cnccc34)CC2)ccc1OC.
What is the InChIKey of ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate?
The InChIKey is ZEJATSKNIRCBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O3S/c1-3-35-28(33)23-14-19(4-6-26(23)34-2)16-31-12-9-20(10-13-31)24-18-32(17-21-5-7-27(29)36-21)25-15-30-11-8-22(24)25/h4-8,11,14-15,18,20H,3,9-10,12-13,16-17H2,1-2H3.
What are the key properties of ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate?
ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate has a molecular weight of 524.09 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[1-[(5-chlorothiophen-2-yl)methyl]pyrrolo[2,3-c]pyridin-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoate is sourced from PubChem (CID 68893985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).