6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

C35H30N2O4S2 — CID 166353475

IUPAC6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(Oc2ccc(SC)cc2)cc1)C3c1cccc2ccccc12
InChIInChI=1S/C35H30N2O4S2/c1-40-26-14-19-33-32(22-26)30-20-21-37(35(34(30)36-33)31-9-5-7-23-6-3-4-8-29(23)31)43(38,39)28-17-12-25(13-18-28)41-24-10-15-27(42-2)16-11-24/h3-19,22,35-36H,20-21H2,1-2H3
InChIKeyLEJFMFMHXZJBBJ-UHFFFAOYSA-N
MW606.77 g/mol
LogP8.18
Rot. Bonds7

About 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole

6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 166353475) has the molecular formula C35H30N2O4S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID166353475
Molecular FormulaC35H30N2O4S2
Molecular Weight606.77 g/mol
Exact Mass606.16
IUPAC Name6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(Oc2ccc(SC)cc2)cc1)C3c1cccc2ccccc12
InChIInChI=1S/C35H30N2O4S2/c1-40-26-14-19-33-32(22-26)30-20-21-37(35(34(30)36-33)31-9-5-7-23-6-3-4-8-29(23)31)43(38,39)28-17-12-25(13-18-28)41-24-10-15-27(42-2)16-11-24/h3-19,22,35-36H,20-21H2,1-2H3
InChIKeyLEJFMFMHXZJBBJ-UHFFFAOYSA-N
XLogP8.18
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(benzenesulfonyl)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 171354809
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 46328306
(1S)-2-(3,4-dimethylphenyl)sulfonyl-1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 92870624
16-methoxy-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14(19),15,17-heptaen-9-one
CID 3436174
(1S)-2-(3-chloro-4-fluorophenyl)sulfonyl-6-methoxy-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 6991296
6-chloro-2-(2-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane
CID 145496103
(1R)-1-ethyl-6-methoxy-2-(naphthalen-1-ylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 71567703
1-[6-methoxy-1-(2-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-propylpentan-1-one
CID 46102993
(3-methoxyphenyl)-(6-methoxy-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
CID 164616850
4-[(7-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
CID 57422408
13-methoxy-5,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-4,6-dione
CID 18794211

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 166353475) is 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc2[nH]c3c(c2c1)CCN(S(=O)(=O)c1ccc(Oc2ccc(SC)cc2)cc1)C3c1cccc2ccccc12.
What is the InChIKey of 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is LEJFMFMHXZJBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N2O4S2/c1-40-26-14-19-33-32(22-26)30-20-21-37(35(34(30)36-33)31-9-5-7-23-6-3-4-8-29(23)31)43(38,39)28-17-12-25(13-18-28)41-24-10-15-27(42-2)16-11-24/h3-19,22,35-36H,20-21H2,1-2H3.
What are the key properties of 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole?
6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 606.77 g/mol, XLogP of 8.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-[4-(4-methylsulfanylphenoxy)phenyl]sulfonyl-1-naphthalen-1-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 166353475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).