7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole

C21H19ClN2OS — CID 70999131

IUPAC7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole
SMILESCCSc1cccc(-c2cc(Cl)c(OC)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C21H19ClN2OS/c1-4-26-14-7-5-6-13(9-14)15-10-17(22)20(25-3)19-18(15)16-8-12(2)11-23-21(16)24-19/h5-11H,4H2,1-3H3,(H,23,24)
InChIKeyWQRIMHOOQZTDHT-UHFFFAOYSA-N
MW382.92 g/mol
LogP6.47
Rot. Bonds4

About 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole

7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole (PubChem CID 70999131) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole.

Molecular Properties

Compound Name7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole
PubChem CID70999131
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC Name7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole
SMILESCCSc1cccc(-c2cc(Cl)c(OC)c3[nH]c4ncc(C)cc4c23)c1
InChIInChI=1S/C21H19ClN2OS/c1-4-26-14-7-5-6-13(9-14)15-10-17(22)20(25-3)19-18(15)16-8-12(2)11-23-21(16)24-19/h5-11H,4H2,1-3H3,(H,23,24)
InChIKeyWQRIMHOOQZTDHT-UHFFFAOYSA-N
XLogP6.47
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole?
The IUPAC name of 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole (CID 70999131) is 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole.
What is the SMILES notation for 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole?
The canonical SMILES for 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole is CCSc1cccc(-c2cc(Cl)c(OC)c3[nH]c4ncc(C)cc4c23)c1.
What is the InChIKey of 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole?
The InChIKey is WQRIMHOOQZTDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c1-4-26-14-7-5-6-13(9-14)15-10-17(22)20(25-3)19-18(15)16-8-12(2)11-23-21(16)24-19/h5-11H,4H2,1-3H3,(H,23,24).
What are the key properties of 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole?
7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole has a molecular weight of 382.92 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(3-ethylsulfanylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole is sourced from PubChem (CID 70999131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).