tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate

C18H22N2O3 — CID 71464018

IUPACtert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C(C)(C)C#N)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O3/c1-17(2,3)23-16(21)20-10-14(18(4,5)11-19)13-9-12(22-6)7-8-15(13)20/h7-10H,1-6H3
InChIKeyYIESVYJWQYZJPD-UHFFFAOYSA-N
MW314.39 g/mol
LogP4.23
Rot. Bonds2

About tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate

tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate (PubChem CID 71464018) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
PubChem CID71464018
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nametert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate
SMILESCOc1ccc2c(c1)c(C(C)(C)C#N)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C18H22N2O3/c1-17(2,3)23-16(21)20-10-14(18(4,5)11-19)13-9-12(22-6)7-8-15(13)20/h7-10H,1-6H3
InChIKeyYIESVYJWQYZJPD-UHFFFAOYSA-N
XLogP4.23
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-cyanopropan-2-yl)pyrrolo[3,2-c]pyridine-1-carboxylate
CID 130346028
tert-butyl 3-[(2S)-2-aminopropyl]-5-methoxyindole-1-carboxylate
CID 153425987
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
3-(2-cyanopropan-2-yl)indole-1,5-dicarboxylic acid
CID 91392327
tert-butyl 5-methoxy-3-[(Z)-2-(2-methoxycarbonylphenyl)ethenyl]indole-1-carboxylate
CID 101073586
tert-butyl 5-methoxy-3-(2-oxoethyl)indole-1-carboxylate;N,N-dimethyl-1-phenylmethanamine
CID 166106956
2-formamido-3-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166481905
tert-butyl 3-(5-chloro-[1,2,4]triazolo[4,3-c]pyrimidin-3-yl)-5-methoxyindole-1-carboxylate
CID 156775626
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
tert-butyl 5-acetyloxy-3-bromoindole-1-carboxylate
CID 166107029
tert-butyl 5-cyano-3-ethylindole-1-carboxylate
CID 123592216
tert-butyl 5-methoxy-3-(2-pyridin-3-ylacetyl)indole-1-carboxylate
CID 67513901

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate (CID 71464018) is tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate is COc1ccc2c(c1)c(C(C)(C)C#N)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate?
The InChIKey is YIESVYJWQYZJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-17(2,3)23-16(21)20-10-14(18(4,5)11-19)13-9-12(22-6)7-8-15(13)20/h7-10H,1-6H3.
What are the key properties of tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate?
tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate has a molecular weight of 314.39 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-cyanopropan-2-yl)-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 71464018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).