phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone

C22H14N2OS — CID 135060451

IUPACphenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone
SMILESO=C(c1ccccc1)c1c(-c2cccs2)ncc2c1[nH]c1ccccc12
InChIInChI=1S/C22H14N2OS/c25-22(14-7-2-1-3-8-14)19-20-16(15-9-4-5-10-17(15)24-20)13-23-21(19)18-11-6-12-26-18/h1-13,24H
InChIKeyYVCLCLVAHNFWRW-UHFFFAOYSA-N
MW354.43 g/mol
LogP5.68
Rot. Bonds3

About phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone

phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone (PubChem CID 135060451) has the molecular formula C22H14N2OS and a molecular weight of 354.43 g/mol. Its IUPAC name is phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone.

Molecular Properties

Compound Namephenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone
PubChem CID135060451
Molecular FormulaC22H14N2OS
Molecular Weight354.43 g/mol
Exact Mass354.08
IUPAC Namephenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone
SMILESO=C(c1ccccc1)c1c(-c2cccs2)ncc2c1[nH]c1ccccc12
InChIInChI=1S/C22H14N2OS/c25-22(14-7-2-1-3-8-14)19-20-16(15-9-4-5-10-17(15)24-20)13-23-21(19)18-11-6-12-26-18/h1-13,24H
InChIKeyYVCLCLVAHNFWRW-UHFFFAOYSA-N
XLogP5.68
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone?
The IUPAC name of phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone (CID 135060451) is phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone.
What is the SMILES notation for phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone?
The canonical SMILES for phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone is O=C(c1ccccc1)c1c(-c2cccs2)ncc2c1[nH]c1ccccc12.
What is the InChIKey of phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone?
The InChIKey is YVCLCLVAHNFWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2OS/c25-22(14-7-2-1-3-8-14)19-20-16(15-9-4-5-10-17(15)24-20)13-23-21(19)18-11-6-12-26-18/h1-13,24H.
What are the key properties of phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone?
phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone has a molecular weight of 354.43 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(3-thiophen-2-yl-5H-pyrido[4,3-b]indol-4-yl)methanone is sourced from PubChem (CID 135060451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).