tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane

C32H48N6O6 — CID 159835516

IUPACtert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)NCCc1cc2ccc(N)cc2[nH]1.CC(C)(C)OC(=O)NCCc1cc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C15H19N3O4.C15H21N3O2.2CH4/c1-15(2,3)22-14(19)16-7-6-11-8-10-4-5-12(18(20)21)9-13(10)17-11;1-15(2,3)20-14(19)17-7-6-12-8-10-4-5-11(16)9-13(10)18-12;;/h4-5,8-9,17H,6-7H2,1-3H3,(H,16,19);4-5,8-9,18H,6-7,16H2,1-3H3,(H,17,19);2*1H4
InChIKeyNOACJUPUJYLSJD-UHFFFAOYSA-N
MW612.77 g/mol
LogP7.23
Rot. Bonds7

About tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane

tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane (PubChem CID 159835516) has the molecular formula C32H48N6O6 and a molecular weight of 612.77 g/mol. Its IUPAC name is tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane.

Molecular Properties

Compound Nametert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane
PubChem CID159835516
Molecular FormulaC32H48N6O6
Molecular Weight612.77 g/mol
Exact Mass612.36
IUPAC Nametert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane
SMILESC.C.CC(C)(C)OC(=O)NCCc1cc2ccc(N)cc2[nH]1.CC(C)(C)OC(=O)NCCc1cc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C15H19N3O4.C15H21N3O2.2CH4/c1-15(2,3)22-14(19)16-7-6-11-8-10-4-5-12(18(20)21)9-13(10)17-11;1-15(2,3)20-14(19)17-7-6-12-8-10-4-5-11(16)9-13(10)18-12;;/h4-5,8-9,17H,6-7H2,1-3H3,(H,16,19);4-5,8-9,18H,6-7,16H2,1-3H3,(H,17,19);2*1H4
InChIKeyNOACJUPUJYLSJD-UHFFFAOYSA-N
XLogP7.23
TPSA177.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 57.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane?
The IUPAC name of tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane (CID 159835516) is tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane.
What is the SMILES notation for tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane?
The canonical SMILES for tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane is C.C.CC(C)(C)OC(=O)NCCc1cc2ccc(N)cc2[nH]1.CC(C)(C)OC(=O)NCCc1cc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane?
The InChIKey is NOACJUPUJYLSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.C15H21N3O2.2CH4/c1-15(2,3)22-14(19)16-7-6-11-8-10-4-5-12(18(20)21)9-13(10)17-11;1-15(2,3)20-14(19)17-7-6-12-8-10-4-5-11(16)9-13(10)18-12;;/h4-5,8-9,17H,6-7H2,1-3H3,(H,16,19);4-5,8-9,18H,6-7,16H2,1-3H3,(H,17,19);2*1H4.
What are the key properties of tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane?
tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane has a molecular weight of 612.77 g/mol, XLogP of 7.23, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(6-amino-1H-indol-2-yl)ethyl]carbamate;tert-butyl N-[2-(6-nitro-1H-indol-2-yl)ethyl]carbamate;methane is sourced from PubChem (CID 159835516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).