3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione

C44H53F3N6O10S — CID 159068547

IUPAC3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCCOS(=O)(=O)C(F)(F)F.COc1ccc2[nH]cc(CCN3C(=O)C=CC3=O)c2c1.COc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1.NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C16H22N2O3.C15H14N2O3.C10H12N2O.C3H5F3O3S/c1-16(2,3)21-15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14;1-20-11-2-3-13-12(8-11)10(9-16-13)6-7-17-14(18)4-5-15(17)19;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-2-9-10(7,8)3(4,5)6/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19);2-5,8-9,16H,6-7H2,1H3;1-2,5-6,12-13H,3-4,11H2;2H2,1H3
InChIKeyJZIWRRXZYMJTPN-UHFFFAOYSA-N
MW915.00 g/mol
LogP7.13
Rot. Bonds12

About 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione

3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione (PubChem CID 159068547) has the molecular formula C44H53F3N6O10S and a molecular weight of 915.00 g/mol. Its IUPAC name is 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione
PubChem CID159068547
Molecular FormulaC44H53F3N6O10S
Molecular Weight915.00 g/mol
Exact Mass914.35
IUPAC Name3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione
SMILESCCOS(=O)(=O)C(F)(F)F.COc1ccc2[nH]cc(CCN3C(=O)C=CC3=O)c2c1.COc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1.NCCc1c[nH]c2ccc(O)cc12
InChIInChI=1S/C16H22N2O3.C15H14N2O3.C10H12N2O.C3H5F3O3S/c1-16(2,3)21-15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14;1-20-11-2-3-13-12(8-11)10(9-16-13)6-7-17-14(18)4-5-15(17)19;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-2-9-10(7,8)3(4,5)6/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19);2-5,8-9,16H,6-7H2,1H3;1-2,5-6,12-13H,3-4,11H2;2H2,1H3
InChIKeyJZIWRRXZYMJTPN-UHFFFAOYSA-N
XLogP7.13
TPSA231.16 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500915.00
LogP ≤ 57.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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[2-(difluoromethoxy)phenyl]methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
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[3-(trifluoromethoxy)phenyl]methyl N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]carbamate
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(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylindol-3-yl]prop-2-enamide
CID 44755657
1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
CID 11260822
N-[(2R)-1-[acetyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-(1H-indol-3-yl)propan-2-yl]-2-[4-(5-methoxy-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]acetamide
CID 53768893
[(2E,5E)-2,5-bis[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopentylidene]-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-(trifluoromethylsulfonyl)azanium
CID 58079146
N-[2-(2-bromo-5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;N-[2-[5-methoxy-2-(trifluoromethyl)-1H-indol-3-yl]ethyl]acetamide
CID 157350943
1-[1-(benzenesulfonyl)-5-methoxyindol-4-yl]-N,N-dimethylmethanamine;1-(5-methoxy-1H-indol-4-yl)-N,N-dimethylmethanamine;2,2,2-trifluoroacetic acid
CID 157380622
tert-butyl N-[(2R)-1-(5-hydroxy-1H-indol-3-yl)propan-2-yl]carbamate;tert-butyl N-[(2R)-1-[5-(oxiran-2-ylmethoxy)-1H-indol-3-yl]propan-2-yl]carbamate;tert-butyl N-[(2R)-1-(5-prop-2-enoxy-1H-indol-3-yl)propan-2-yl]carbamate;tetrakis(carbon dioxide);[(2R)-1-[5-(oxiran-2-ylmethoxy)-1H-indol-3-yl]propan-2-yl]azanium;2,2,2-trifluoroacetate
CID 157505384
5-methoxy-1H-indole;3-(5-methoxy-1H-indol-3-yl)propanoic acid;3-[5-methoxy-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfonylindol-3-yl]propanoic acid;3-[5-methoxy-1-[2-[4-(trifluoromethyl)phenyl]ethylsulfonyl]indol-3-yl]propanoic acid
CID 157563083

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
The IUPAC name of 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione (CID 159068547) is 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
The canonical SMILES for 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione is CCOS(=O)(=O)C(F)(F)F.COc1ccc2[nH]cc(CCN3C(=O)C=CC3=O)c2c1.COc1ccc2[nH]cc(CCNC(=O)OC(C)(C)C)c2c1.NCCc1c[nH]c2ccc(O)cc12.
What is the InChIKey of 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
The InChIKey is JZIWRRXZYMJTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3.C15H14N2O3.C10H12N2O.C3H5F3O3S/c1-16(2,3)21-15(19)17-8-7-11-10-18-14-6-5-12(20-4)9-13(11)14;1-20-11-2-3-13-12(8-11)10(9-16-13)6-7-17-14(18)4-5-15(17)19;11-4-3-7-6-12-10-2-1-8(13)5-9(7)10;1-2-9-10(7,8)3(4,5)6/h5-6,9-10,18H,7-8H2,1-4H3,(H,17,19);2-5,8-9,16H,6-7H2,1H3;1-2,5-6,12-13H,3-4,11H2;2H2,1H3.
What are the key properties of 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione?
3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione has a molecular weight of 915.00 g/mol, XLogP of 7.13, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-1H-indol-5-ol;tert-butyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate;ethyl trifluoromethanesulfonate;1-[2-(5-methoxy-1H-indol-3-yl)ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 159068547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).