3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

C23H31N3O4S — CID 40828884

IUPAC3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1OC
InChIInChI=1S/C23H31N3O4S/c1-25-13-10-18-14-17(6-8-20(18)25)21(26-11-4-5-12-26)16-24-31(27,28)19-7-9-22(29-2)23(15-19)30-3/h6-9,14-15,21,24H,4-5,10-13,16H2,1-3H3/t21-/m0/s1
InChIKeyZODNWOTVIHZNBW-NRFANRHFSA-N
MW445.59 g/mol
LogP2.81
Rot. Bonds8

About 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide

3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (PubChem CID 40828884) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
PubChem CID40828884
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1OC
InChIInChI=1S/C23H31N3O4S/c1-25-13-10-18-14-17(6-8-20(18)25)21(26-11-4-5-12-26)16-24-31(27,28)19-7-9-22(29-2)23(15-19)30-3/h6-9,14-15,21,24H,4-5,10-13,16H2,1-3H3/t21-/m0/s1
InChIKeyZODNWOTVIHZNBW-NRFANRHFSA-N
XLogP2.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578479
4-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16907906
4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907640
4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975
4-methoxy-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16907810
2-methoxy-5-methyl-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828642
2,5-dimethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828601
2,5-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578468
3-fluoro-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907157
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]urea
CID 51696842
3,4-dimethoxy-N-[(2S)-2-pyrrolidin-1-ylpropyl]benzenesulfonamide
CID 93157622
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 30578528

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide (CID 40828884) is 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
The InChIKey is ZODNWOTVIHZNBW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-25-13-10-18-14-17(6-8-20(18)25)21(26-11-4-5-12-26)16-24-31(27,28)19-7-9-22(29-2)23(15-19)30-3/h6-9,14-15,21,24H,4-5,10-13,16H2,1-3H3/t21-/m0/s1.
What are the key properties of 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide?
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 40828884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).