1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride

C34H34ClN3O7S2 — CID 157350242

IUPAC1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.Cl
InChIInChI=1S/C18H20N2O3S.C16H13NO4S.ClH/c1-19(2)13-16-15-11-12-20(17(15)9-10-18(16)23-3)24(21,22)14-7-5-4-6-8-14;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;/h4-12H,13H2,1-3H3;2-11H,1H3;1H
InChIKeyNKTIINDEIVGMGM-UHFFFAOYSA-N
MW696.25 g/mol
LogP6.07
Rot. Bonds9

About 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride

1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride (PubChem CID 157350242) has the molecular formula C34H34ClN3O7S2 and a molecular weight of 696.25 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride
PubChem CID157350242
Molecular FormulaC34H34ClN3O7S2
Molecular Weight696.25 g/mol
Exact Mass695.15
IUPAC Name1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride
SMILESCOc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.Cl
InChIInChI=1S/C18H20N2O3S.C16H13NO4S.ClH/c1-19(2)13-16-15-11-12-20(17(15)9-10-18(16)23-3)24(21,22)14-7-5-4-6-8-14;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;/h4-12H,13H2,1-3H3;2-11H,1H3;1H
InChIKeyNKTIINDEIVGMGM-UHFFFAOYSA-N
XLogP6.07
TPSA116.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.25
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride?
The IUPAC name of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride (CID 157350242) is 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride.
What is the SMILES notation for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride?
The canonical SMILES for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride is COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1C=O.COc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1CN(C)C.Cl.
What is the InChIKey of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride?
The InChIKey is NKTIINDEIVGMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S.C16H13NO4S.ClH/c1-19(2)13-16-15-11-12-20(17(15)9-10-18(16)23-3)24(21,22)14-7-5-4-6-8-14;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;/h4-12H,13H2,1-3H3;2-11H,1H3;1H.
What are the key properties of 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride?
1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride has a molecular weight of 696.25 g/mol, XLogP of 6.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-methoxyindole-4-carbaldehyde;1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;hydrochloride is sourced from PubChem (CID 157350242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).