1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol

C23H23NO6S — CID 11247697

IUPAC1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
SMILESCOc1ccc2c(c1)cc(C1(O)C=CC(OC)(OC)C=C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23NO6S/c1-28-18-9-10-20-17(15-18)16-21(22(25)11-13-23(29-2,30-3)14-12-22)24(20)31(26,27)19-7-5-4-6-8-19/h4-16,25H,1-3H3
InChIKeyITANWNJQHMHUJT-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.19
Rot. Bonds6

About 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol

1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol (PubChem CID 11247697) has the molecular formula C23H23NO6S and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
PubChem CID11247697
Molecular FormulaC23H23NO6S
Molecular Weight441.51 g/mol
Exact Mass441.12
IUPAC Name1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol
SMILESCOc1ccc2c(c1)cc(C1(O)C=CC(OC)(OC)C=C1)n2S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H23NO6S/c1-28-18-9-10-20-17(15-18)16-21(22(25)11-13-23(29-2,30-3)14-12-22)24(20)31(26,27)19-7-5-4-6-8-19/h4-16,25H,1-3H3
InChIKeyITANWNJQHMHUJT-UHFFFAOYSA-N
XLogP3.19
TPSA86.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(4-methoxyphenyl)methanol
CID 10916853
[1-(benzenesulfonyl)indol-2-yl]-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]methanol
CID 10603182
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2,4-dimethoxyphenyl)methanone
CID 11730089
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2,3-dimethoxyphenyl)methanone
CID 10863318
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(1-benzofuran-5-yl)methanone
CID 121485521
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(2-chloro-6-fluorophenyl)methanone
CID 11134025
[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-(3-phenylmethoxyphenyl)methanol
CID 11081611
[1-(benzenesulfonyl)-5-phenylmethoxyindol-2-yl]-(3-methoxyphenyl)methanone
CID 10929155
1-(benzenesulfonyl)-2-(6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl)-5-methoxyindole
CID 102188056
4-[1-(benzenesulfonyl)-5-methylsulfanylindol-2-yl]oxan-4-ol
CID 22504437
9-(benzenesulfonyl)-2-chloro-6-[2-(4-methoxyphenyl)ethenyl]pyrido[2,3-b]indole
CID 87141046
9-(benzenesulfonyl)-4-chloro-6-(4-methoxyphenyl)pyrido[2,3-b]indole
CID 46186693

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol (CID 11247697) is 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol is COc1ccc2c(c1)cc(C1(O)C=CC(OC)(OC)C=C1)n2S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
The InChIKey is ITANWNJQHMHUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S/c1-28-18-9-10-20-17(15-18)16-21(22(25)11-13-23(29-2,30-3)14-12-22)24(20)31(26,27)19-7-5-4-6-8-19/h4-16,25H,1-3H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol?
1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol has a molecular weight of 441.51 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-methoxyindol-2-yl]-4,4-dimethoxycyclohexa-2,5-dien-1-ol is sourced from PubChem (CID 11247697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).