(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline

C31H26N2O3S — CID 102455356

IUPAC(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
SMILESCOc1ccc2[nH]cc([C@H]3c4ccccc4C=C(c4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C31H26N2O3S/c1-21-12-15-25(16-13-21)37(34,35)33-30(22-8-4-3-5-9-22)18-23-10-6-7-11-26(23)31(33)28-20-32-29-17-14-24(36-2)19-27(28)29/h3-20,31-32H,1-2H3/t31-/m1/s1
InChIKeyXTCMTSBOSIACQU-WJOKGBTCSA-N
MW506.63 g/mol
LogP6.78
Rot. Bonds5

About (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline

(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline (PubChem CID 102455356) has the molecular formula C31H26N2O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline.

Molecular Properties

Compound Name(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
PubChem CID102455356
Molecular FormulaC31H26N2O3S
Molecular Weight506.63 g/mol
Exact Mass506.17
IUPAC Name(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline
SMILESCOc1ccc2[nH]cc([C@H]3c4ccccc4C=C(c4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)c2c1
InChIInChI=1S/C31H26N2O3S/c1-21-12-15-25(16-13-21)37(34,35)33-30(22-8-4-3-5-9-22)18-23-10-6-7-11-26(23)31(33)28-20-32-29-17-14-24(36-2)19-27(28)29/h3-20,31-32H,1-2H3/t31-/m1/s1
InChIKeyXTCMTSBOSIACQU-WJOKGBTCSA-N
XLogP6.78
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.63
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087575
3-(5-methoxy-1H-indol-3-yl)-1-(4-methylphenyl)sulfonylindole-2-carboxylic acid
CID 59364327
3-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]but-3-en-2-one
CID 132538292
3,6-bis(5-methoxy-1H-indol-3-yl)-1,4-dimethylpiperazine-2,5-dione
CID 134818183
5-methoxy-3-[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-1H-indole
CID 113087583
5-methoxy-2-(4-methylphenyl)sulfonyl-3-phenyl-3H-isoindol-1-one
CID 76517658
2-[(1S)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinolin-1-yl]pent-1-en-3-one
CID 132538300
5-methoxy-3-[1-(4-methylphenyl)sulfonylpropyl]-1H-indole
CID 102576520
(5-methoxy-1H-indol-3-yl)-(4-methylphenyl)sulfonylmethanol
CID 66853258
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
CID 164667656
(1R)-2-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1-phenyl-1H-isoquinoline
CID 134955188
methyl 3-(5-methoxy-1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 134909144

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline?
The IUPAC name of (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline (CID 102455356) is (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline.
What is the SMILES notation for (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline?
The canonical SMILES for (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline is COc1ccc2[nH]cc([C@H]3c4ccccc4C=C(c4ccccc4)N3S(=O)(=O)c3ccc(C)cc3)c2c1.
What is the InChIKey of (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline?
The InChIKey is XTCMTSBOSIACQU-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H26N2O3S/c1-21-12-15-25(16-13-21)37(34,35)33-30(22-8-4-3-5-9-22)18-23-10-6-7-11-26(23)31(33)28-20-32-29-17-14-24(36-2)19-27(28)29/h3-20,31-32H,1-2H3/t31-/m1/s1.
What are the key properties of (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline?
(1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline has a molecular weight of 506.63 g/mol, XLogP of 6.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(5-methoxy-1H-indol-3-yl)-2-(4-methylphenyl)sulfonyl-3-phenyl-1H-isoquinoline is sourced from PubChem (CID 102455356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).