4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide

C26H29N3O5S — CID 2240654

IUPAC4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C26H29N3O5S/c1-33-25-16-20(17-28-14-12-19-6-9-22(10-7-19)35(27,31)32)8-11-24(25)34-18-26(30)29-15-13-21-4-2-3-5-23(21)29/h2-11,16,28H,12-15,17-18H2,1H3,(H2,27,31,32)
InChIKeyYGFLKRXYWYMQCY-UHFFFAOYSA-N
MW495.60 g/mol
LogP2.64
Rot. Bonds10

About 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide

4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 2240654) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID2240654
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC Name4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
SMILESCOc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C26H29N3O5S/c1-33-25-16-20(17-28-14-12-19-6-9-22(10-7-19)35(27,31)32)8-11-24(25)34-18-26(30)29-15-13-21-4-2-3-5-23(21)29/h2-11,16,28H,12-15,17-18H2,1H3,(H2,27,31,32)
InChIKeyYGFLKRXYWYMQCY-UHFFFAOYSA-N
XLogP2.64
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(3,4-dimethoxyphenyl)methylamino]ethanone
CID 109003066
2-bromo-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7568920
2-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506307
1-[2-(2-bromophenoxy)acetyl]-2,3-dihydroindole-5-sulfonamide
CID 55448423
(2S)-1-(2,3-dihydroindol-1-yl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]propan-1-one
CID 2455303
4-[2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4719664
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-[2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetyl]-2,3-dihydroindole-5-sulfonamide
CID 16618560
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111097809
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 7890652
1-(2-methoxyacetyl)-2,3-dihydroindole-5-sulfonamide
CID 60698789

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide (CID 2240654) is 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide is COc1cc(CNCCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCc2ccccc21.
What is the InChIKey of 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is YGFLKRXYWYMQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-33-25-16-20(17-28-14-12-19-6-9-22(10-7-19)35(27,31)32)8-11-24(25)34-18-26(30)29-15-13-21-4-2-3-5-23(21)29/h2-11,16,28H,12-15,17-18H2,1H3,(H2,27,31,32).
What are the key properties of 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide?
4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 495.60 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-3-methoxyphenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2240654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).