tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate

C45H61Br2N9O9 — CID 158247136

IUPACtert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccccc12
InChIInChI=1S/2C15H20BrN3O3.C15H21N3O3/c1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-5-4-9(16)6-10(11)12;1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-6-9(16)4-5-10(11)12;1-15(2,3)21-14(19)17-9-13(18-20)11-8-16-12-7-5-4-6-10(11)12/h2*4-7,13,17,19,21H,8H2,1-3H3,(H,18,20);4-8,13,16,18,20H,9H2,1-3H3,(H,17,19)
InChIKeyGGGIIFLXTKAUPD-UHFFFAOYSA-N
MW1031.84 g/mol
LogP9.66
Rot. Bonds12

About tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate

tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate (PubChem CID 158247136) has the molecular formula C45H61Br2N9O9 and a molecular weight of 1031.84 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate
PubChem CID158247136
Molecular FormulaC45H61Br2N9O9
Molecular Weight1031.84 g/mol
Exact Mass1029.30
IUPAC Nametert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccccc12
InChIInChI=1S/2C15H20BrN3O3.C15H21N3O3/c1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-5-4-9(16)6-10(11)12;1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-6-9(16)4-5-10(11)12;1-15(2,3)21-14(19)17-9-13(18-20)11-8-16-12-7-5-4-6-10(11)12/h2*4-7,13,17,19,21H,8H2,1-3H3,(H,18,20);4-8,13,16,18,20H,9H2,1-3H3,(H,17,19)
InChIKeyGGGIIFLXTKAUPD-UHFFFAOYSA-N
XLogP9.66
TPSA259.14 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.84
LogP ≤ 59.66
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 23584584
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 25005351
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 25006459
tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 25006460
tert-butyl N-[2-(4-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate
CID 54582768
tert-butyl N-[2-[benzyl(hydroxy)amino]-2-(4-bromo-1H-indol-3-yl)ethyl]carbamate
CID 54583753
tert-butyl N-[2,2-bis(6-bromo-1H-indol-3-yl)ethyl]carbamate
CID 401205
tert-butyl N-[2,2-bis(5-bromo-1H-indol-3-yl)ethyl]carbamate
CID 398033
tert-butyl N-[1-(7-bromo-9H-pyrido[3,4-b]indol-1-yl)-3-methylbutyl]carbamate
CID 75240537
tert-butyl N-[(S)-(5-bromo-1H-indol-3-yl)-phenylmethyl]carbamate
CID 134956737
tert-butyl 6-bromo-3-[(S)-[(4R,5R)-5-(6-bromo-1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5-dihydroimidazol-4-yl]-cyanomethyl]indole-1-carboxylate
CID 168334905
acetonitrile;tert-butyl 6-bromo-3-[(1R,2R)-3-(6-bromo-1H-indol-3-yl)-1-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]indole-1-carboxylate
CID 168334911

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate (CID 158247136) is tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2cc(Br)ccc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccc(Br)cc12.CC(C)(C)OC(=O)NCC(NO)c1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?
The InChIKey is GGGIIFLXTKAUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H20BrN3O3.C15H21N3O3/c1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-5-4-9(16)6-10(11)12;1-15(2,3)22-14(20)18-8-13(19-21)11-7-17-12-6-9(16)4-5-10(11)12;1-15(2,3)21-14(19)17-9-13(18-20)11-8-16-12-7-5-4-6-10(11)12/h2*4-7,13,17,19,21H,8H2,1-3H3,(H,18,20);4-8,13,16,18,20H,9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate?
tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate has a molecular weight of 1031.84 g/mol, XLogP of 9.66, 12 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(6-bromo-1H-indol-3-yl)-2-(hydroxyamino)ethyl]carbamate;tert-butyl N-[2-(hydroxyamino)-2-(1H-indol-3-yl)ethyl]carbamate is sourced from PubChem (CID 158247136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).