methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate

C22H18N4O3S — CID 86607546

IUPACmethyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3[nH]c4ccc(-c5ccc(C=O)s5)cc4c3C2)nc1
InChIInChI=1S/C22H18N4O3S/c1-29-21(28)14-9-23-22(24-10-14)26-7-6-19-17(11-26)16-8-13(2-4-18(16)25-19)20-5-3-15(12-27)30-20/h2-5,8-10,12,25H,6-7,11H2,1H3
InChIKeyCRPTZFCRMLKMRX-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.85
Rot. Bonds4

About methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate

methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate (PubChem CID 86607546) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate
PubChem CID86607546
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Namemethyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCc3[nH]c4ccc(-c5ccc(C=O)s5)cc4c3C2)nc1
InChIInChI=1S/C22H18N4O3S/c1-29-21(28)14-9-23-22(24-10-14)26-7-6-19-17(11-26)16-8-13(2-4-18(16)25-19)20-5-3-15(12-27)30-20/h2-5,8-10,12,25H,6-7,11H2,1H3
InChIKeyCRPTZFCRMLKMRX-UHFFFAOYSA-N
XLogP3.85
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate (CID 86607546) is methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate is COC(=O)c1cnc(N2CCc3[nH]c4ccc(-c5ccc(C=O)s5)cc4c3C2)nc1.
What is the InChIKey of methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate?
The InChIKey is CRPTZFCRMLKMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-29-21(28)14-9-23-22(24-10-14)26-7-6-19-17(11-26)16-8-13(2-4-18(16)25-19)20-5-3-15(12-27)30-20/h2-5,8-10,12,25H,6-7,11H2,1H3.
What are the key properties of methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate?
methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate has a molecular weight of 418.48 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(5-formylthiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxylate is sourced from PubChem (CID 86607546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).