1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde

C27H26N2O5S — CID 138970855

IUPAC1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(n1cc(C=O)c3ccccc31)N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C27H26N2O5S/c1-18-8-10-21(11-9-18)35(31,32)29-13-12-19-14-25(33-2)26(34-3)15-23(19)27(29)28-16-20(17-30)22-6-4-5-7-24(22)28/h4-11,14-17,27H,12-13H2,1-3H3
InChIKeyNMNJDTIHPUIDPU-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.57
Rot. Bonds6

About 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde

1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde (PubChem CID 138970855) has the molecular formula C27H26N2O5S and a molecular weight of 490.58 g/mol. Its IUPAC name is 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde.

Molecular Properties

Compound Name1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde
PubChem CID138970855
Molecular FormulaC27H26N2O5S
Molecular Weight490.58 g/mol
Exact Mass490.16
IUPAC Name1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde
SMILESCOc1cc2c(cc1OC)C(n1cc(C=O)c3ccccc31)N(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C27H26N2O5S/c1-18-8-10-21(11-9-18)35(31,32)29-13-12-19-14-25(33-2)26(34-3)15-23(19)27(29)28-16-20(17-30)22-6-4-5-7-24(22)28/h4-11,14-17,27H,12-13H2,1-3H3
InChIKeyNMNJDTIHPUIDPU-UHFFFAOYSA-N
XLogP4.57
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-benzyl-7,8-dimethoxy-5-methyl-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122373374
6,7-dimethoxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 101411510
(1S)-2-(4-bromophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 40943895
6,7-dimethoxy-2-(4-methoxyphenyl)sulfonyl-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3726602
3-[(Z)-(6,7-dimethoxy-1H-isochromen-4-ylidene)methyl]-1-(4-methylphenyl)sulfonylindole
CID 56834609
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
(1S)-2-(4-fluorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6975909
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
(2R,3R,11bS)-2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 138531807
4-[[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]benzenesulfonamide
CID 40844482
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[(3R)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-3-yl]methanone
CID 2304459
[2-[[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethyl-10-(hydroxymethyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-9-yl]methanol
CID 90179800

Frequently Asked Questions

What is the IUPAC name of 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde?
The IUPAC name of 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde (CID 138970855) is 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde.
What is the SMILES notation for 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde?
The canonical SMILES for 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde is COc1cc2c(cc1OC)C(n1cc(C=O)c3ccccc31)N(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde?
The InChIKey is NMNJDTIHPUIDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S/c1-18-8-10-21(11-9-18)35(31,32)29-13-12-19-14-25(33-2)26(34-3)15-23(19)27(29)28-16-20(17-30)22-6-4-5-7-24(22)28/h4-11,14-17,27H,12-13H2,1-3H3.
What are the key properties of 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde?
1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde has a molecular weight of 490.58 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6,7-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]indole-3-carbaldehyde is sourced from PubChem (CID 138970855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).