tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole

C22H33NO2 — CID 142001419

IUPACtert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole
SMILESCC(=O)OC(C)(C)C.CC/C=C(\CCC)c1cn(C)c2ccccc12
InChIInChI=1S/C16H21N.C6H12O2/c1-4-8-13(9-5-2)15-12-17(3)16-11-7-6-10-14(15)16;1-5(7)8-6(2,3)4/h6-8,10-12H,4-5,9H2,1-3H3;1-4H3/b13-8+;
InChIKeyVLGGHGRYNBFNMW-FNXZNAJJSA-N
MW343.51 g/mol
LogP6.12
Rot. Bonds4

About tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole

tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole (PubChem CID 142001419) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole.

Molecular Properties

Compound Nametert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole
PubChem CID142001419
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Nametert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole
SMILESCC(=O)OC(C)(C)C.CC/C=C(\CCC)c1cn(C)c2ccccc12
InChIInChI=1S/C16H21N.C6H12O2/c1-4-8-13(9-5-2)15-12-17(3)16-11-7-6-10-14(15)16;1-5(7)8-6(2,3)4/h6-8,10-12H,4-5,9H2,1-3H3;1-4H3/b13-8+;
InChIKeyVLGGHGRYNBFNMW-FNXZNAJJSA-N
XLogP6.12
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylindol-3-yl)-N-propylpent-2-enamide
CID 140983221
1-(1-methylindol-3-yl)octan-1-one
CID 43340220
ethyl 3,3-bis(1-methylindol-3-yl)prop-2-enoate
CID 102424290
3-methoxy-1-(1-methylindol-3-yl)propan-1-one
CID 174243239
1-methyl-N,N-dipropylindole-3-carboxamide
CID 110762474
tert-butyl 2-(3-acetylindol-1-yl)acetate
CID 118322378
N'-hexanoyl-1-methylindole-3-carbohydrazide
CID 46549476
N-ethyl-1-methylindole-3-carboxamide
CID 25348690
2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
CID 116918097
1-methylindole-3-carbothioic S-acid
CID 116918837
hexyl 1-methylindole-3-carboxylate
CID 135057842
chloro 1-methylindole-3-carboxylate
CID 69132264

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole?
The IUPAC name of tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole (CID 142001419) is tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole.
What is the SMILES notation for tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole?
The canonical SMILES for tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole is CC(=O)OC(C)(C)C.CC/C=C(\CCC)c1cn(C)c2ccccc12.
What is the InChIKey of tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole?
The InChIKey is VLGGHGRYNBFNMW-FNXZNAJJSA-N. The full InChI is InChI=1S/C16H21N.C6H12O2/c1-4-8-13(9-5-2)15-12-17(3)16-11-7-6-10-14(15)16;1-5(7)8-6(2,3)4/h6-8,10-12H,4-5,9H2,1-3H3;1-4H3/b13-8+;.
What are the key properties of tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole?
tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole has a molecular weight of 343.51 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;3-[(E)-hept-3-en-4-yl]-1-methylindole is sourced from PubChem (CID 142001419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).