tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate

C21H25NO4 — CID 101391363

IUPACtert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate
SMILESCOC(=O)/C=C1\CCCC1c1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-12-11-17-16(9-6-10-18(17)22)15-8-5-7-14(15)13-19(23)25-4/h6,9-13,15H,5,7-8H2,1-4H3/b14-13+
InChIKeyNKUGOLWNHFFFBI-BUHFOSPRSA-N
MW355.43 g/mol
LogP4.79
Rot. Bonds2

About tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate

tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate (PubChem CID 101391363) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate
PubChem CID101391363
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nametert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate
SMILESCOC(=O)/C=C1\CCCC1c1cccc2c1ccn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-12-11-17-16(9-6-10-18(17)22)15-8-5-7-14(15)13-19(23)25-4/h6,9-13,15H,5,7-8H2,1-4H3/b14-13+
InChIKeyNKUGOLWNHFFFBI-BUHFOSPRSA-N
XLogP4.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-cyclopropylindole-1-carboxylate;4-cyclopropyl-1H-indole
CID 159357421
tert-butyl 4-[(E)-2-bromoethenyl]indole-1-carboxylate
CID 170222267
tert-butyl 4-oxoquinoline-1-carboxylate
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tert-butyl 4-isocyanoindole-1-carboxylate
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tert-butyl 4-(4-ethyl-5-oxomorpholin-2-yl)indole-1-carboxylate
CID 13144042
tert-butyl 4-(1-aminoethenyl)indole-1-carboxylate
CID 89045891
tert-butyl 4-propylindole-1-carboxylate
CID 70451339
tert-butyl 4-(2-cyanopropan-2-ylamino)indole-1-carboxylate
CID 163283186
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
tert-butyl 4-(2-pyrrolidin-1-ylethoxy)indole-1-carboxylate
CID 23544628
tert-butyl 4-[(2S)-2-amino-3-methoxypropyl]indole-1-carboxylate
CID 170598333
tert-butyl (1R)-1-formyl-1,2,3,4-tetrahydrocarbazole-9-carboxylate
CID 101484626

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate (CID 101391363) is tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate is COC(=O)/C=C1\CCCC1c1cccc2c1ccn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate?
The InChIKey is NKUGOLWNHFFFBI-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-12-11-17-16(9-6-10-18(17)22)15-8-5-7-14(15)13-19(23)25-4/h6,9-13,15H,5,7-8H2,1-4H3/b14-13+.
What are the key properties of tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate?
tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2E)-2-(2-methoxy-2-oxoethylidene)cyclopentyl]indole-1-carboxylate is sourced from PubChem (CID 101391363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).