tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate

C19H27N3O4 — CID 135924642

IUPACtert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate
SMILESCCCCCn1c(O)c(/N=N/C(=O)OC(C)(C)C)c2ccc(OC)cc21
InChIInChI=1S/C19H27N3O4/c1-6-7-8-11-22-15-12-13(25-5)9-10-14(15)16(17(22)23)20-21-18(24)26-19(2,3)4/h9-10,12,23H,6-8,11H2,1-5H3/b21-20+
InChIKeyUAOWCFWWOTWQFA-QZQOTICOSA-N
MW361.44 g/mol
LogP5.56
Rot. Bonds6

About tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate

tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate (PubChem CID 135924642) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate
PubChem CID135924642
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate
SMILESCCCCCn1c(O)c(/N=N/C(=O)OC(C)(C)C)c2ccc(OC)cc21
InChIInChI=1S/C19H27N3O4/c1-6-7-8-11-22-15-12-13(25-5)9-10-14(15)16(17(22)23)20-21-18(24)26-19(2,3)4/h9-10,12,23H,6-8,11H2,1-5H3/b21-20+
InChIKeyUAOWCFWWOTWQFA-QZQOTICOSA-N
XLogP5.56
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.44
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate?
The IUPAC name of tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate (CID 135924642) is tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate.
What is the SMILES notation for tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate?
The canonical SMILES for tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate is CCCCCn1c(O)c(/N=N/C(=O)OC(C)(C)C)c2ccc(OC)cc21.
What is the InChIKey of tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate?
The InChIKey is UAOWCFWWOTWQFA-QZQOTICOSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-6-7-8-11-22-15-12-13(25-5)9-10-14(15)16(17(22)23)20-21-18(24)26-19(2,3)4/h9-10,12,23H,6-8,11H2,1-5H3/b21-20+.
What are the key properties of tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate?
tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate has a molecular weight of 361.44 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxy-6-methoxy-1-pentylindol-3-yl)iminocarbamate is sourced from PubChem (CID 135924642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).