tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate

C17H17N3O2 — CID 163719630

IUPACtert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate
SMILES[C-]#[N+]c1ccc2c(C#CCNC(=O)OC(C)(C)C)c[nH]c2c1
InChIInChI=1S/C17H17N3O2/c1-17(2,3)22-16(21)19-9-5-6-12-11-20-15-10-13(18-4)7-8-14(12)15/h7-8,10-11,20H,9H2,1-3H3,(H,19,21)
InChIKeyKQKBZTWPRSOOCE-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.59
Rot. Bonds1

About tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate

tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate (PubChem CID 163719630) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate
PubChem CID163719630
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Nametert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate
SMILES[C-]#[N+]c1ccc2c(C#CCNC(=O)OC(C)(C)C)c[nH]c2c1
InChIInChI=1S/C17H17N3O2/c1-17(2,3)22-16(21)19-9-5-6-12-11-20-15-10-13(18-4)7-8-14(12)15/h7-8,10-11,20H,9H2,1-3H3,(H,19,21)
InChIKeyKQKBZTWPRSOOCE-UHFFFAOYSA-N
XLogP3.59
TPSA58.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate (CID 163719630) is tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate is [C-]#[N+]c1ccc2c(C#CCNC(=O)OC(C)(C)C)c[nH]c2c1.
What is the InChIKey of tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate?
The InChIKey is KQKBZTWPRSOOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-17(2,3)22-16(21)19-9-5-6-12-11-20-15-10-13(18-4)7-8-14(12)15/h7-8,10-11,20H,9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate?
tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-isocyano-1H-indol-3-yl)prop-2-ynyl]carbamate is sourced from PubChem (CID 163719630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).