2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate

C39H36N2O8S3 — CID 158133431

IUPAC2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)cc1.O=S(=O)(c1ccccc1)c1c[nH]c2ccc(CCO)cc12
InChIInChI=1S/C23H21NO5S2.C16H15NO3S/c1-17-7-10-20(11-8-17)31(27,28)29-14-13-18-9-12-22-21(15-18)23(16-24-22)30(25,26)19-5-3-2-4-6-19;18-9-8-12-6-7-15-14(10-12)16(11-17-15)21(19,20)13-4-2-1-3-5-13/h2-12,15-16,24H,13-14H2,1H3;1-7,10-11,17-18H,8-9H2
InChIKeyFTBCTIDXNMDOCJ-UHFFFAOYSA-N
MW756.92 g/mol
LogP6.79
Rot. Bonds11

About 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate

2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 158133431) has the molecular formula C39H36N2O8S3 and a molecular weight of 756.92 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
PubChem CID158133431
Molecular FormulaC39H36N2O8S3
Molecular Weight756.92 g/mol
Exact Mass756.16
IUPAC Name2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)cc1.O=S(=O)(c1ccccc1)c1c[nH]c2ccc(CCO)cc12
InChIInChI=1S/C23H21NO5S2.C16H15NO3S/c1-17-7-10-20(11-8-17)31(27,28)29-14-13-18-9-12-22-21(15-18)23(16-24-22)30(25,26)19-5-3-2-4-6-19;18-9-8-12-6-7-15-14(10-12)16(11-17-15)21(19,20)13-4-2-1-3-5-13/h2-12,15-16,24H,13-14H2,1H3;1-7,10-11,17-18H,8-9H2
InChIKeyFTBCTIDXNMDOCJ-UHFFFAOYSA-N
XLogP6.79
TPSA163.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.92
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
CID 159712206
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol
CID 58955092
2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine
CID 24861016
2-(3-sulfanyl-1H-indol-6-yl)ethyl 4-methylbenzenesulfonate
CID 89112132
2-(4-methylphenyl)(113C)ethyl 4-methylbenzenesulfonate
CID 102306165
methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate
CID 87541969
3-(benzenesulfonyl)-4-(3-chloropropyl)-1H-indole;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propan-1-ol;3-[3-(benzenesulfonyl)-1H-indol-4-yl]propyl 4-methylbenzenesulfonate;methane;4-methylbenzenesulfonyl chloride
CID 162264368
2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate
CID 159214323
2-[3-(3-fluorophenyl)sulfonyl-1H-indol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58955117
2-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 11460554
3-(benzenesulfonyl)-5-chloro-1H-indole
CID 54518523
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate (CID 158133431) is 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCc2ccc3[nH]cc(S(=O)(=O)c4ccccc4)c3c2)cc1.O=S(=O)(c1ccccc1)c1c[nH]c2ccc(CCO)cc12.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is FTBCTIDXNMDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5S2.C16H15NO3S/c1-17-7-10-20(11-8-17)31(27,28)29-14-13-18-9-12-22-21(15-18)23(16-24-22)30(25,26)19-5-3-2-4-6-19;18-9-8-12-6-7-15-14(10-12)16(11-17-15)21(19,20)13-4-2-1-3-5-13/h2-12,15-16,24H,13-14H2,1H3;1-7,10-11,17-18H,8-9H2.
What are the key properties of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate?
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 756.92 g/mol, XLogP of 6.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 158133431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).