methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate

C18H14N2O2S — CID 127026616

IUPACmethyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccsc1
InChIInChI=1S/C18H14N2O2S/c1-22-18(21)13-8-15-14-4-2-3-5-16(14)20(17(15)19-9-13)10-12-6-7-23-11-12/h2-9,11H,10H2,1H3
InChIKeyOGZFPDRMUPYWQS-UHFFFAOYSA-N
MW322.39 g/mol
LogP4.09
Rot. Bonds3

About methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate

methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate (PubChem CID 127026616) has the molecular formula C18H14N2O2S and a molecular weight of 322.39 g/mol. Its IUPAC name is methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
PubChem CID127026616
Molecular FormulaC18H14N2O2S
Molecular Weight322.39 g/mol
Exact Mass322.08
IUPAC Namemethyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate
SMILESCOC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccsc1
InChIInChI=1S/C18H14N2O2S/c1-22-18(21)13-8-15-14-4-2-3-5-16(14)20(17(15)19-9-13)10-12-6-7-23-11-12/h2-9,11H,10H2,1H3
InChIKeyOGZFPDRMUPYWQS-UHFFFAOYSA-N
XLogP4.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate?
The IUPAC name of methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate (CID 127026616) is methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate.
What is the SMILES notation for methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate?
The canonical SMILES for methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate is COC(=O)c1cnc2c(c1)c1ccccc1n2Cc1ccsc1.
What is the InChIKey of methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate?
The InChIKey is OGZFPDRMUPYWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2S/c1-22-18(21)13-8-15-14-4-2-3-5-16(14)20(17(15)19-9-13)10-12-6-7-23-11-12/h2-9,11H,10H2,1H3.
What are the key properties of methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate?
methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-(thiophen-3-ylmethyl)pyrido[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 127026616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).