tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate

C17H18N2O3 — CID 18617754

IUPACtert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
SMILESCC(=O)Cc1ccc2c(c1)c(C#N)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H18N2O3/c1-11(20)7-12-5-6-15-14(8-12)13(9-18)10-19(15)16(21)22-17(2,3)4/h5-6,8,10H,7H2,1-4H3
InChIKeyWJDKIELPQWKIKK-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.43
Rot. Bonds2

About tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate

tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate (PubChem CID 18617754) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
PubChem CID18617754
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nametert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate
SMILESCC(=O)Cc1ccc2c(c1)c(C#N)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C17H18N2O3/c1-11(20)7-12-5-6-15-14(8-12)13(9-18)10-19(15)16(21)22-17(2,3)4/h5-6,8,10H,7H2,1-4H3
InChIKeyWJDKIELPQWKIKK-UHFFFAOYSA-N
XLogP3.43
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 3-acetamido-5-(2-hydroxyethyl)indole-1-carboxylate
CID 167468165
tert-butyl 5-chloro-3-(hydroxymethyl)indole-1-carboxylate
CID 101043387
tert-butyl 3-(chloromethyl)-5-(trifluoromethyl)indole-1-carboxylate
CID 118084213
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
CID 71464018
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
tert-butyl 3-chloro-6-cyanoindole-1-carboxylate
CID 119081590
tert-butyl 5-carbamoyl-3-iodoindole-1-carboxylate
CID 67960127
tert-butyl 3-(2-aminoethyl)-5-bromoindole-1-carboxylate
CID 138109219
1-O-tert-butyl 5-O-methyl 3-(2-aminoethyl)indole-1,5-dicarboxylate;hydrochloride
CID 18526246
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate (CID 18617754) is tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate is CC(=O)Cc1ccc2c(c1)c(C#N)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate?
The InChIKey is WJDKIELPQWKIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11(20)7-12-5-6-15-14(8-12)13(9-18)10-19(15)16(21)22-17(2,3)4/h5-6,8,10H,7H2,1-4H3.
What are the key properties of tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate?
tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-5-(2-oxopropyl)indole-1-carboxylate is sourced from PubChem (CID 18617754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).