tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate

C45H60N4O11S — CID 162053075

IUPACtert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccccc12.CC(C)n1cc(CCNC(=O)OC(C)(C)C)c2ccccc21.Cc1ccc(S(=O)(=O)OC(C)C)cc1.O=C=O.O=C=O
InChIInChI=1S/C18H26N2O2.C15H20N2O2.C10H14O3S.2CO2/c1-13(2)20-12-14(15-8-6-7-9-16(15)20)10-11-19-17(21)22-18(3,4)5;1-15(2,3)19-14(18)16-9-8-11-10-17-13-7-5-4-6-12(11)13;1-8(2)13-14(11,12)10-6-4-9(3)5-7-10;2*2-1-3/h6-9,12-13H,10-11H2,1-5H3,(H,19,21);4-7,10,17H,8-9H2,1-3H3,(H,16,18);4-8H,1-3H3;;
InChIKeyYYUOVTJBMWBKQI-UHFFFAOYSA-N
MW865.06 g/mol
LogP8.47
Rot. Bonds10

About tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate

tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate (PubChem CID 162053075) has the molecular formula C45H60N4O11S and a molecular weight of 865.06 g/mol. Its IUPAC name is tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate
PubChem CID162053075
Molecular FormulaC45H60N4O11S
Molecular Weight865.06 g/mol
Exact Mass864.40
IUPAC Nametert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate
SMILESCC(C)(C)OC(=O)NCCc1c[nH]c2ccccc12.CC(C)n1cc(CCNC(=O)OC(C)(C)C)c2ccccc21.Cc1ccc(S(=O)(=O)OC(C)C)cc1.O=C=O.O=C=O
InChIInChI=1S/C18H26N2O2.C15H20N2O2.C10H14O3S.2CO2/c1-13(2)20-12-14(15-8-6-7-9-16(15)20)10-11-19-17(21)22-18(3,4)5;1-15(2,3)19-14(18)16-9-8-11-10-17-13-7-5-4-6-12(11)13;1-8(2)13-14(11,12)10-6-4-9(3)5-7-10;2*2-1-3/h6-9,12-13H,10-11H2,1-5H3,(H,19,21);4-7,10,17H,8-9H2,1-3H3,(H,16,18);4-8H,1-3H3;;
InChIKeyYYUOVTJBMWBKQI-UHFFFAOYSA-N
XLogP8.47
TPSA209.03 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.06
LogP ≤ 58.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(5-fluoro-1H-indol-3-yl)ethyl]-3-(4-methylphenyl)sulfonyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 10390024
N-[2-(1H-indol-3-yl)ethyl]-N''-[(3-tosyloxazolidin-2-yl)methyl]oxamide
CID 16187065
4-[2-(1H-indol-3-yl)ethylcarbamoyloxy]butyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 23640942
Ethyl N-[2-(1H-indol-3-YL)-1-{[2-(4-sulfamoylphenyl)ethyl]carbamoyl}ethyl]carbamate
CID 24761359
tert-butyl 3-[(E)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl)prop-2-enyl]indole-1-carboxylate
CID 101878835
tert-butyl 3-(2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-ylmethyl)indole-1-carboxylate
CID 172443906
1-(p-Toluenesulfonyl)-N-(tert-butoxycarbonyl)tryptamine
CID 11441383
2-(1H-indol-3-ylmethyl)-3-methyl-1-(4-methylphenyl)sulfonylindole
CID 118885452
N-[2-(1H-indol-3-yl)ethyl]-N-[(1S,2S)-2-[2-(1H-indol-3-yl)ethyl-(4-methylphenyl)sulfonylamino]-3,4-dimethylidenecyclobutyl]-4-methylbenzenesulfonamide
CID 134960247
tert-butyl N-[2,2-bis(1H-indol-3-yl)ethyl]carbamate
CID 402818
tert-butyl (2S)-2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 57636639
Tert-butyl 2-[[6-fluoro-1-[2-(4-methylphenyl)sulfonyloxyethyl]indol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 76571775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate?
The IUPAC name of tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate (CID 162053075) is tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate?
The canonical SMILES for tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate is CC(C)(C)OC(=O)NCCc1c[nH]c2ccccc12.CC(C)n1cc(CCNC(=O)OC(C)(C)C)c2ccccc21.Cc1ccc(S(=O)(=O)OC(C)C)cc1.O=C=O.O=C=O.
What is the InChIKey of tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate?
The InChIKey is YYUOVTJBMWBKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C15H20N2O2.C10H14O3S.2CO2/c1-13(2)20-12-14(15-8-6-7-9-16(15)20)10-11-19-17(21)22-18(3,4)5;1-15(2,3)19-14(18)16-9-8-11-10-17-13-7-5-4-6-12(11)13;1-8(2)13-14(11,12)10-6-4-9(3)5-7-10;2*2-1-3/h6-9,12-13H,10-11H2,1-5H3,(H,19,21);4-7,10,17H,8-9H2,1-3H3,(H,16,18);4-8H,1-3H3;;.
What are the key properties of tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate?
tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate has a molecular weight of 865.06 g/mol, XLogP of 8.47, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(1H-indol-3-yl)ethyl]carbamate;tert-butyl N-[2-(1-propan-2-ylindol-3-yl)ethyl]carbamate;bis(carbon dioxide);propan-2-yl 4-methylbenzenesulfonate is sourced from PubChem (CID 162053075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).