tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate

C20H20FN5O5 — CID 118293107

IUPACtert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(NCC(N)=O)c([N+](=O)[O-])c2)c2ccc(F)cc21
InChIInChI=1S/C20H20FN5O5/c1-20(2,3)31-19(28)25-10-14(13-5-4-12(21)7-15(13)25)11-6-16(26(29)30)18(23-8-11)24-9-17(22)27/h4-8,10H,9H2,1-3H3,(H2,22,27)(H,23,24)
InChIKeyDYWDORNFSWGIBZ-UHFFFAOYSA-N
MW429.41 g/mol
LogP3.43
Rot. Bonds5

About tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate

tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate (PubChem CID 118293107) has the molecular formula C20H20FN5O5 and a molecular weight of 429.41 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate
PubChem CID118293107
Molecular FormulaC20H20FN5O5
Molecular Weight429.41 g/mol
Exact Mass429.14
IUPAC Nametert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(NCC(N)=O)c([N+](=O)[O-])c2)c2ccc(F)cc21
InChIInChI=1S/C20H20FN5O5/c1-20(2,3)31-19(28)25-10-14(13-5-4-12(21)7-15(13)25)11-6-16(26(29)30)18(23-8-11)24-9-17(22)27/h4-8,10H,9H2,1-3H3,(H2,22,27)(H,23,24)
InChIKeyDYWDORNFSWGIBZ-UHFFFAOYSA-N
XLogP3.43
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-[4-[(3-amino-3-oxopropyl)sulfamoyl]-3-(2,2-difluoroethyl)phenyl]-6-fluoroindole-1-carboxylate
CID 135285780
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
tert-butyl 3-[4-(tert-butylsulfamoyl)-3-[2-(methylamino)ethyl]phenyl]-6-fluoroindole-1-carboxylate
CID 135285789
tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
tert-butyl 6-fluoro-3-[2-[(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)methyl]-1,3-benzoxazol-6-yl]indole-1-carboxylate
CID 123498192
tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
CID 155213730
tert-butyl 3-(3-cyclopropyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 122529608
tert-butyl 3-[2-tert-butyl-1,1-dihydroxy-3-[[(2,2,2-trifluoroacetyl)amino]methyl]-3H-1,2-benzothiazol-5-yl]-6-fluoroindole-1-carboxylate
CID 122529325
tert-butyl 6-fluoro-3-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
CID 122529569
tert-butyl 3-[2-[(2,5-dioxoimidazolidin-4-yl)methyl]-1,3-benzoxazol-6-yl]-6-fluoroindole-1-carboxylate
CID 118382496

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate (CID 118293107) is tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cnc(NCC(N)=O)c([N+](=O)[O-])c2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate?
The InChIKey is DYWDORNFSWGIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O5/c1-20(2,3)31-19(28)25-10-14(13-5-4-12(21)7-15(13)25)11-6-16(26(29)30)18(23-8-11)24-9-17(22)27/h4-8,10H,9H2,1-3H3,(H2,22,27)(H,23,24).
What are the key properties of tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate?
tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate has a molecular weight of 429.41 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 118293107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).