tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate

C26H35NO3 — CID 15506167

IUPACtert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate
SMILESCCCCCC(=C=C(CC)CC)C(=O)c1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO3/c1-7-10-11-15-21(17-19(8-2)9-3)24(28)23-18-20-14-12-13-16-22(20)27(23)25(29)30-26(4,5)6/h12-14,16,18H,7-11,15H2,1-6H3
InChIKeyIKXAJAPNJCRDKI-UHFFFAOYSA-N
MW409.57 g/mol
LogP7.46
Rot. Bonds8

About tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate

tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate (PubChem CID 15506167) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate
PubChem CID15506167
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Nametert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate
SMILESCCCCCC(=C=C(CC)CC)C(=O)c1cc2ccccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C26H35NO3/c1-7-10-11-15-21(17-19(8-2)9-3)24(28)23-18-20-14-12-13-16-22(20)27(23)25(29)30-26(4,5)6/h12-14,16,18H,7-11,15H2,1-6H3
InChIKeyIKXAJAPNJCRDKI-UHFFFAOYSA-N
XLogP7.46
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-carbamoylindole-1-carboxylate
CID 133057328
2-O-tert-butyl 1-O-butyl indole-1,2-dicarboxylate
CID 140971272
tert-butyl 2-hydroxyindole-1-carboxylate
CID 59887114
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
chlorooxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]borinic acid
CID 174717062
tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2-[4-(cyanomethyl)phenyl]indole-1-carboxylate
CID 25190804
tert-butyl 2-[2-(chloromethyl)-1,3,3,3-tetrafluoropropyl]indole-1-carboxylate
CID 153403255
tert-butyl 3-hexylpyrido[3,4-b]indole-9-carboxylate
CID 135059896
tert-butyl 2-(furan-2-yl)indole-1-carboxylate
CID 71078189
tert-butyl 3-[2-(decanoylamino)acetyl]-2-hydroxyindole-1-carboxylate
CID 136961297

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate (CID 15506167) is tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate is CCCCCC(=C=C(CC)CC)C(=O)c1cc2ccccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate?
The InChIKey is IKXAJAPNJCRDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-7-10-11-15-21(17-19(8-2)9-3)24(28)23-18-20-14-12-13-16-22(20)27(23)25(29)30-26(4,5)6/h12-14,16,18H,7-11,15H2,1-6H3.
What are the key properties of tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate?
tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 7.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2-ethylbut-1-enylidene)heptanoyl]indole-1-carboxylate is sourced from PubChem (CID 15506167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).