1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid

C37H36N4O9S2 — CID 87611974

IUPAC1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C21H23N3O5S.C16H13NO4S/c1-29-20-8-7-19-17(18(20)15-22-11-13-23(14-12-22)21(25)26)9-10-24(19)30(27,28)16-5-3-2-4-6-16;1-21-16-8-7-15-13(14(16)11-18)9-10-17(15)22(19,20)12-5-3-2-4-6-12/h2-10H,11-15H2,1H3,(H,25,26);2-11H,1H3
InChIKeyBEPJCKWYDRYSSX-UHFFFAOYSA-N
MW744.85 g/mol
LogP5.38
Rot. Bonds9

About 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid

1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 87611974) has the molecular formula C37H36N4O9S2 and a molecular weight of 744.85 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid
PubChem CID87611974
Molecular FormulaC37H36N4O9S2
Molecular Weight744.85 g/mol
Exact Mass744.19
IUPAC Name1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN1CCN(C(=O)O)CC1
InChIInChI=1S/C21H23N3O5S.C16H13NO4S/c1-29-20-8-7-19-17(18(20)15-22-11-13-23(14-12-22)21(25)26)9-10-24(19)30(27,28)16-5-3-2-4-6-16;1-21-16-8-7-15-13(14(16)11-18)9-10-17(15)22(19,20)12-5-3-2-4-6-12/h2-10H,11-15H2,1H3,(H,25,26);2-11H,1H3
InChIKeyBEPJCKWYDRYSSX-UHFFFAOYSA-N
XLogP5.38
TPSA157.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500744.85
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde
CID 86618256
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride
CID 157350242
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N-methylmethanamine
CID 59513523
1-(benzenesulfonyl)-4-ethyl-5-methoxyindole;ethane;methylcyclobutane
CID 143603116
4-[[6-methoxy-2-[[1-(4-methylphenyl)sulfonylindol-3-yl]methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperazine-1-carboxylic acid
CID 71278768
4-(azetidin-1-ylmethyl)-1-(benzenesulfonyl)-7-methoxyindole;2,2,2-trifluoroacetic acid
CID 68712147
1-(benzenesulfonyl)-6-methoxy-4-(pyrrolidin-1-ylmethyl)indole
CID 24775196
tert-butyl 4-[[1-(benzenesulfonyl)-5-methoxy-2-(thiophen-2-ylmethylcarbamoyl)indol-4-yl]methyl]piperazine-1-carboxylate
CID 90870679
1-(benzenesulfonyl)-4-methoxyindole;pyrrolidine
CID 142181785
1-[1-(benzenesulfonyl)-5-ethoxyindol-4-yl]-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 68717072
4-[[1-(benzenesulfonyl)-2-methylindol-4-yl]methyl]piperazine-1-carboxylic acid
CID 68716797
methyl 1-[[1-(benzenesulfonyl)indol-4-yl]methyl]azetidine-2-carboxylate
CID 174572774

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid (CID 87611974) is 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid is COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN1CCN(C(=O)O)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is BEPJCKWYDRYSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S.C16H13NO4S/c1-29-20-8-7-19-17(18(20)15-22-11-13-23(14-12-22)21(25)26)9-10-24(19)30(27,28)16-5-3-2-4-6-16;1-21-16-8-7-15-13(14(16)11-18)9-10-17(15)22(19,20)12-5-3-2-4-6-12/h2-10H,11-15H2,1H3,(H,25,26);2-11H,1H3.
What are the key properties of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid?
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 744.85 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;4-[[1-(benzenesulfonyl)-5-methoxyindol-4-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 87611974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).