tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate

C15H15ClN2O2 — CID 123437889

IUPACtert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
SMILES[C-]#[N+]Cc1cn(C(=O)OC(C)(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C15H15ClN2O2/c1-15(2,3)20-14(19)18-9-10(8-17-4)12-6-5-11(16)7-13(12)18/h5-7,9H,8H2,1-3H3
InChIKeyOBQOWZXQUGYLBM-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.50
Rot. Bonds1

About tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate

tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate (PubChem CID 123437889) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
PubChem CID123437889
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC Nametert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate
SMILES[C-]#[N+]Cc1cn(C(=O)OC(C)(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C15H15ClN2O2/c1-15(2,3)20-14(19)18-9-10(8-17-4)12-6-5-11(16)7-13(12)18/h5-7,9H,8H2,1-3H3
InChIKeyOBQOWZXQUGYLBM-UHFFFAOYSA-N
XLogP4.50
TPSA35.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 5-chloro-6-fluoro-3-(hydroxymethyl)indole-1-carboxylate
CID 118084237
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
(2R)-3-[6-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 155905051
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
ethyl 6-chloro-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 166554323
tert-butyl 3-[2-amino-1-(phenylmethoxyamino)ethyl]-6-chloroindole-1-carboxylate
CID 146019916
tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
CID 134884309
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
tert-butyl 5-chloro-3-ethylpyrrolo[3,2-b]pyridine-1-carboxylate
CID 123936275

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate (CID 123437889) is tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate is [C-]#[N+]Cc1cn(C(=O)OC(C)(C)C)c2cc(Cl)ccc12.
What is the InChIKey of tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate?
The InChIKey is OBQOWZXQUGYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-15(2,3)20-14(19)18-9-10(8-17-4)12-6-5-11(16)7-13(12)18/h5-7,9H,8H2,1-3H3.
What are the key properties of tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate?
tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate has a molecular weight of 290.75 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-3-(isocyanomethyl)indole-1-carboxylate is sourced from PubChem (CID 123437889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).