2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide

C22H20N4O3S — CID 87070930

IUPAC2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCc1cc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)sc1C=O
InChIInChI=1S/C22H20N4O3S/c1-12-8-18(30-19(12)11-27)17-10-15(22(23)28)21-20(25-17)14-3-2-13(9-16(14)24-21)26-4-6-29-7-5-26/h2-3,8-11,24H,4-7H2,1H3,(H2,23,28)
InChIKeyUURSDBWGTHPTRU-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.50
Rot. Bonds4

About 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide

2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide (PubChem CID 87070930) has the molecular formula C22H20N4O3S and a molecular weight of 420.49 g/mol. Its IUPAC name is 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide.

Molecular Properties

Compound Name2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
PubChem CID87070930
Molecular FormulaC22H20N4O3S
Molecular Weight420.49 g/mol
Exact Mass420.13
IUPAC Name2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide
SMILESCc1cc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)sc1C=O
InChIInChI=1S/C22H20N4O3S/c1-12-8-18(30-19(12)11-27)17-10-15(22(23)28)21-20(25-17)14-3-2-13(9-16(14)24-21)26-4-6-29-7-5-26/h2-3,8-11,24H,4-7H2,1H3,(H2,23,28)
InChIKeyUURSDBWGTHPTRU-UHFFFAOYSA-N
XLogP3.50
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The IUPAC name of 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide (CID 87070930) is 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide.
What is the SMILES notation for 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The canonical SMILES for 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide is Cc1cc(-c2cc(C(N)=O)c3[nH]c4cc(N5CCOCC5)ccc4c3n2)sc1C=O.
What is the InChIKey of 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
The InChIKey is UURSDBWGTHPTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3S/c1-12-8-18(30-19(12)11-27)17-10-15(22(23)28)21-20(25-17)14-3-2-13(9-16(14)24-21)26-4-6-29-7-5-26/h2-3,8-11,24H,4-7H2,1H3,(H2,23,28).
What are the key properties of 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide?
2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-formyl-4-methylthiophen-2-yl)-7-morpholin-4-yl-5H-pyrido[3,2-b]indole-4-carboxamide is sourced from PubChem (CID 87070930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).