tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane

C21H32N2O2 — CID 145020594

IUPACtert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane
SMILESCC.CCN/C=C(\CC)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H26N2O2.C2H6/c1-6-14(13-20-7-2)15-8-9-17-16(12-15)10-11-21(17)18(22)23-19(3,4)5;1-2/h8-13,20H,6-7H2,1-5H3;1-2H3/b14-13+;
InChIKeyLHCLLISZLLQZFV-IERUDJENSA-N
MW344.50 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane

tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane (PubChem CID 145020594) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane
PubChem CID145020594
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Nametert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane
SMILESCC.CCN/C=C(\CC)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H26N2O2.C2H6/c1-6-14(13-20-7-2)15-8-9-17-16(12-15)10-11-21(17)18(22)23-19(3,4)5;1-2/h8-13,20H,6-7H2,1-5H3;1-2H3/b14-13+;
InChIKeyLHCLLISZLLQZFV-IERUDJENSA-N
XLogP5.81
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(sulfanylcarbamoyl)indole-1-carboxylate
CID 91479013
tert-butyl 5-carbamothioylindole-1-carboxylate
CID 76846579
tert-butyl 5-hydroxyindole-1-carboxylate
CID 22596220
tert-butyl 5-(benzylcarbamoyl)indole-1-carboxylate
CID 164888188
tert-butyl 5-formylindole-1-carboxylate
CID 11172622
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 5-sulfanylindole-1-carboxylate
CID 67040248
tert-butyl 5-prop-1-enylindole-1-carboxylate
CID 139578351
1-[(2-methylpropan-2-yl)oxycarbonyl]indole-6-carboxylic acid
CID 22344502
tert-butyl 5-(difluoromethyl)indole-1-carboxylate
CID 112757173
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane (CID 145020594) is tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane is CC.CCN/C=C(\CC)c1ccc2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane?
The InChIKey is LHCLLISZLLQZFV-IERUDJENSA-N. The full InChI is InChI=1S/C19H26N2O2.C2H6/c1-6-14(13-20-7-2)15-8-9-17-16(12-15)10-11-21(17)18(22)23-19(3,4)5;1-2/h8-13,20H,6-7H2,1-5H3;1-2H3/b14-13+;.
What are the key properties of tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane?
tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane has a molecular weight of 344.50 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-1-(ethylamino)but-1-en-2-yl]indole-1-carboxylate;ethane is sourced from PubChem (CID 145020594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).