tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate

C19H27N3O3 — CID 135881483

IUPACtert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
SMILESCCCCCCn1c(O)c(/N=N/C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H27N3O3/c1-5-6-7-10-13-22-15-12-9-8-11-14(15)16(17(22)23)20-21-18(24)25-19(2,3)4/h8-9,11-12,23H,5-7,10,13H2,1-4H3/b21-20+
InChIKeyUKMVZQFPQOXRJR-QZQOTICOSA-N
MW345.44 g/mol
LogP5.95
Rot. Bonds6

About tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate

tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate (PubChem CID 135881483) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
PubChem CID135881483
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nametert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate
SMILESCCCCCCn1c(O)c(/N=N/C(=O)OC(C)(C)C)c2ccccc21
InChIInChI=1S/C19H27N3O3/c1-5-6-7-10-13-22-15-12-9-8-11-14(15)16(17(22)23)20-21-18(24)25-19(2,3)4/h8-9,11-12,23H,5-7,10,13H2,1-4H3/b21-20+
InChIKeyUKMVZQFPQOXRJR-QZQOTICOSA-N
XLogP5.95
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.44
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-(2-hydroxy-1-pentylindol-3-yl)iminocarbamate
CID 2692604
[amino-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]methylidene]azanium
CID 135754966
2-(3,5-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726406
methyl 2-[2-hydroxy-3-(methoxycarbonyldiazenyl)indol-1-yl]acetate
CID 932258
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-hydroxybenzamide
CID 2696561
N'-(2-hydroxy-1-pentylindol-3-yl)imino-N-(4-methylphenyl)oxamide
CID 135574739
2-(3,4-dimethylphenoxy)-N-(2-hydroxy-1-pentylindol-3-yl)iminoacetamide
CID 135726405
1-butyl-3-[[3-[(1-butyl-2-hydroxyindol-3-yl)diazenyl]quinoxalin-2-yl]diazenyl]indol-2-ol
CID 135687000
N-(2-hydroxy-1-propylindol-3-yl)iminobenzamide
CID 5030390
4-bromo-N-(1-butyl-2-hydroxyindol-3-yl)imino-1H-pyrrole-2-carboxamide
CID 135846592
N-(1-ethyl-2-hydroxyindol-3-yl)imino-2-hydroxy-2,2-diphenylacetamide
CID 1356442
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate?
The IUPAC name of tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate (CID 135881483) is tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate.
What is the SMILES notation for tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate?
The canonical SMILES for tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate is CCCCCCn1c(O)c(/N=N/C(=O)OC(C)(C)C)c2ccccc21.
What is the InChIKey of tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate?
The InChIKey is UKMVZQFPQOXRJR-QZQOTICOSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-5-6-7-10-13-22-15-12-9-8-11-14(15)16(17(22)23)20-21-18(24)25-19(2,3)4/h8-9,11-12,23H,5-7,10,13H2,1-4H3/b21-20+.
What are the key properties of tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate?
tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate has a molecular weight of 345.44 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hexyl-2-hydroxyindol-3-yl)iminocarbamate is sourced from PubChem (CID 135881483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).