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

C20H22FN5O3 — CID 118293035

IUPACtert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(NCC(N)=O)c(N)c2)c2ccc(F)cc21
InChIInChI=1S/C20H22FN5O3/c1-20(2,3)29-19(28)26-10-14(13-5-4-12(21)7-16(13)26)11-6-15(22)18(24-8-11)25-9-17(23)27/h4-8,10H,9,22H2,1-3H3,(H2,23,27)(H,24,25)
InChIKeyJFDCXBPCNQBQHG-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.11
Rot. Bonds4

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

tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate (PubChem CID 118293035) has the molecular formula C20H22FN5O3 and a molecular weight of 399.43 g/mol. Its IUPAC name is tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
PubChem CID118293035
Molecular FormulaC20H22FN5O3
Molecular Weight399.43 g/mol
Exact Mass399.17
IUPAC Nametert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(-c2cnc(NCC(N)=O)c(N)c2)c2ccc(F)cc21
InChIInChI=1S/C20H22FN5O3/c1-20(2,3)29-19(28)26-10-14(13-5-4-12(21)7-16(13)26)11-6-15(22)18(24-8-11)25-9-17(23)27/h4-8,10H,9,22H2,1-3H3,(H2,23,27)(H,24,25)
InChIKeyJFDCXBPCNQBQHG-UHFFFAOYSA-N
XLogP3.11
TPSA125.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

tert-butyl 3-[6-[(2-amino-2-oxoethyl)amino]-5-nitro-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293107
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-[3-methyl-2-(2-methylsulfonylethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]indole-1-carboxylate
CID 122529569
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-(2,5-difluorophenyl)-4-(hydrazinylmethyl)indole-1-carboxylate
CID 53275141
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 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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate (CID 118293035) is tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate is CC(C)(C)OC(=O)n1cc(-c2cnc(NCC(N)=O)c(N)c2)c2ccc(F)cc21.
What is the InChIKey of tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate?
The InChIKey is JFDCXBPCNQBQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O3/c1-20(2,3)29-19(28)26-10-14(13-5-4-12(21)7-16(13)26)11-6-15(22)18(24-8-11)25-9-17(23)27/h4-8,10H,9,22H2,1-3H3,(H2,23,27)(H,24,25).
What are the key properties of tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate?
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate has a molecular weight of 399.43 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate is sourced from PubChem (CID 118293035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).