[3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate

C28H31ClN2O3S — CID 143443108

IUPAC[3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate
SMILESCCC1CCC(Oc2ccc(-c3cccc(COS(=O)CC)c3)c3c2[nH]c2ncc(Cl)cc23)CC1
InChIInChI=1S/C28H31ClN2O3S/c1-3-18-8-10-22(11-9-18)34-25-13-12-23(20-7-5-6-19(14-20)17-33-35(32)4-2)26-24-15-21(29)16-30-28(24)31-27(25)26/h5-7,12-16,18,22H,3-4,8-11,17H2,1-2H3,(H,30,31)
InChIKeyQVJUUSXZXYPFOA-UHFFFAOYSA-N
MW511.09 g/mol
LogP7.58
Rot. Bonds8

About [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate

[3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate (PubChem CID 143443108) has the molecular formula C28H31ClN2O3S and a molecular weight of 511.09 g/mol. Its IUPAC name is [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate.

Molecular Properties

Compound Name[3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate
PubChem CID143443108
Molecular FormulaC28H31ClN2O3S
Molecular Weight511.09 g/mol
Exact Mass510.17
IUPAC Name[3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate
SMILESCCC1CCC(Oc2ccc(-c3cccc(COS(=O)CC)c3)c3c2[nH]c2ncc(Cl)cc23)CC1
InChIInChI=1S/C28H31ClN2O3S/c1-3-18-8-10-22(11-9-18)34-25-13-12-23(20-7-5-6-19(14-20)17-33-35(32)4-2)26-24-15-21(29)16-30-28(24)31-27(25)26/h5-7,12-16,18,22H,3-4,8-11,17H2,1-2H3,(H,30,31)
InChIKeyQVJUUSXZXYPFOA-UHFFFAOYSA-N
XLogP7.58
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.09
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate with MolForge

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Related Compounds

3-chloro-8-(4-ethylcyclohexyl)oxy-5-(3-ethylsulfonylphenyl)-9H-pyrido[2,3-b]indole
CID 163634591
8-butoxy-3-chloro-5-(3-ethylsulfinylphenyl)-9H-pyrido[2,3-b]indole;ethane
CID 143657032
3-chloro-5-(3-ethylsulfonylphenyl)-8-(piperidin-4-ylmethoxy)-9H-pyrido[2,3-b]indole
CID 58880183
3-[3-chloro-8-[2-[ethyl(2-hydroxyethyl)amino]ethoxy]-9H-pyrido[2,3-b]indol-5-yl]phenol
CID 143666361
5-(3-cyclopropylsulfinylphenyl)-8-methoxy-3-methyl-9H-pyrido[2,3-b]indole
CID 143656856
8-butoxy-5-(3-cyclopropylsulfinylphenyl)-3-methyl-9H-pyrido[2,3-b]indole;ethane
CID 143880504
5-(3-cyclopropylsulfonylphenyl)-3-methyl-8-propoxy-9H-pyrido[2,3-b]indole
CID 173115576
2-[3-[[5-[3-[(cyclopropylamino)methyl]phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]propyl-ethylamino]ethyl bis(2-methylpropyl) phosphate
CID 143880546
ethene;formaldehyde;5-(3-methylphenyl)-8-[(1-methylpiperidin-4-yl)methoxy]-3-(trifluoromethyl)-9H-pyrido[2,3-b]indole;propane
CID 143656989
1-[2-[[5-(3-hydroxyphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]ethyl]piperidin-4-ol;methoxycyclopropane
CID 143666336
3-[3-[3-methyl-8-(3-pyrazol-1-ylpropoxy)-9H-pyrido[2,3-b]indol-5-yl]phenyl]-2-oxopropanal
CID 143880414
3-chloro-5-(3-cyclopropylsulfanylphenyl)-8-methyl-9H-pyrido[2,3-b]indole-7-carbaldehyde;2-[methyl-[2-(methylamino)ethyl]amino]ethyl dihydrogen phosphite
CID 143880539

Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate?
The IUPAC name of [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate (CID 143443108) is [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate.
What is the SMILES notation for [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate?
The canonical SMILES for [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate is CCC1CCC(Oc2ccc(-c3cccc(COS(=O)CC)c3)c3c2[nH]c2ncc(Cl)cc23)CC1.
What is the InChIKey of [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate?
The InChIKey is QVJUUSXZXYPFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O3S/c1-3-18-8-10-22(11-9-18)34-25-13-12-23(20-7-5-6-19(14-20)17-33-35(32)4-2)26-24-15-21(29)16-30-28(24)31-27(25)26/h5-7,12-16,18,22H,3-4,8-11,17H2,1-2H3,(H,30,31).
What are the key properties of [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate?
[3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate has a molecular weight of 511.09 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-8-(4-ethylcyclohexyl)oxy-9H-pyrido[2,3-b]indol-5-yl]phenyl]methyl ethanesulfinate is sourced from PubChem (CID 143443108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).