2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate

C36H38N4O6S2 — CID 159214323

IUPAC2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate
SMILESCNCCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.COC(=O)N(C)CCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H20N2O4S.C17H18N2O2S/c1-21(19(22)25-2)11-10-14-8-9-17-16(12-14)18(13-20-17)26(23,24)15-6-4-3-5-7-15;1-18-10-9-13-7-8-16-15(11-13)17(12-19-16)22(20,21)14-5-3-2-4-6-14/h3-9,12-13,20H,10-11H2,1-2H3;2-8,11-12,18-19H,9-10H2,1H3
InChIKeyKQWLGCWXJNHTOT-UHFFFAOYSA-N
MW686.86 g/mol
LogP6.00
Rot. Bonds10

About 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate

2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate (PubChem CID 159214323) has the molecular formula C36H38N4O6S2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate
PubChem CID159214323
Molecular FormulaC36H38N4O6S2
Molecular Weight686.86 g/mol
Exact Mass686.22
IUPAC Name2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate
SMILESCNCCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.COC(=O)N(C)CCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H20N2O4S.C17H18N2O2S/c1-21(19(22)25-2)11-10-14-8-9-17-16(12-14)18(13-20-17)26(23,24)15-6-4-3-5-7-15;1-18-10-9-13-7-8-16-15(11-13)17(12-19-16)22(20,21)14-5-3-2-4-6-14/h3-9,12-13,20H,10-11H2,1-2H3;2-8,11-12,18-19H,9-10H2,1H3
InChIKeyKQWLGCWXJNHTOT-UHFFFAOYSA-N
XLogP6.00
TPSA141.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine
CID 24861016
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol
CID 58955092
2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethanol;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate
CID 158133431
3-(benzenesulfonyl)-5-chloro-1H-indole
CID 54518523
methyl 2-[2-[3-(benzenesulfonyl)-1H-indol-6-yl]ethyl]-4-methylbenzenesulfonate
CID 87541969
2-(4-methoxyphenyl)-N-[2-[3-[2-(methylamino)ethyl]-1H-indol-5-yl]ethyl]acetamide;oxalic acid
CID 14181017
sodium;5-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole;2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl 4-methylbenzenesulfonate;azide
CID 159712206
6-(2-azidoethyl)-3-(benzenesulfonyl)-1H-indole
CID 58955124
tert-butyl N-[2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethyl]carbamate
CID 10135626
2-[4-[[3-(benzenesulfonyl)-1H-indol-5-yl]oxy]-3,5-dichlorophenyl]sulfanylacetic acid
CID 22669905
6-ethyl-3-(4-methoxyphenyl)sulfonyl-1H-quinolin-4-one
CID 2137956
3-(benzenesulfonyl)-6-(2-piperidin-1-ylethyl)-1H-indole
CID 24860772

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate?
The IUPAC name of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate (CID 159214323) is 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate.
What is the SMILES notation for 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate?
The canonical SMILES for 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate is CNCCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.COC(=O)N(C)CCc1ccc2[nH]cc(S(=O)(=O)c3ccccc3)c2c1.
What is the InChIKey of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate?
The InChIKey is KQWLGCWXJNHTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S.C17H18N2O2S/c1-21(19(22)25-2)11-10-14-8-9-17-16(12-14)18(13-20-17)26(23,24)15-6-4-3-5-7-15;1-18-10-9-13-7-8-16-15(11-13)17(12-19-16)22(20,21)14-5-3-2-4-6-14/h3-9,12-13,20H,10-11H2,1-2H3;2-8,11-12,18-19H,9-10H2,1H3.
What are the key properties of 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate?
2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate has a molecular weight of 686.86 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenesulfonyl)-1H-indol-5-yl]-N-methylethanamine;methyl N-[2-[3-(benzenesulfonyl)-1H-indol-5-yl]ethyl]-N-methylcarbamate is sourced from PubChem (CID 159214323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).