tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate

C16H19FN2O4 — CID 155213730

IUPACtert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
SMILESCON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C16H19FN2O4/c1-16(2,3)23-15(21)19-9-12(14(20)18(4)22-5)11-7-6-10(17)8-13(11)19/h6-9H,1-5H3
InChIKeyBNWVSDQPLYAVED-UHFFFAOYSA-N
MW322.34 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate

tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate (PubChem CID 155213730) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
PubChem CID155213730
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Nametert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate
SMILESCON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc(F)ccc12
InChIInChI=1S/C16H19FN2O4/c1-16(2,3)23-15(21)19-9-12(14(20)18(4)22-5)11-7-6-10(17)8-13(11)19/h6-9H,1-5H3
InChIKeyBNWVSDQPLYAVED-UHFFFAOYSA-N
XLogP3.20
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-fluoro-3-methylindole-1-carboxylate
CID 45103063
tert-butyl 3-(dimethylcarbamoyl)-6-nitroindole-1-carboxylate
CID 59335002
2-amino-4-fluoro-N-methoxy-N-methylbenzamide
CID 63110530
tert-butyl 3-acetylindole-1-carboxylate
CID 14593498
tert-butyl 6-fluoro-3-(1,1,3-trioxo-1,2-benzothiazol-5-yl)indole-1-carboxylate
CID 118382378
tert-butyl 3-(1,1-dihydroxy-2-methyl-3-oxo-1,2-benzothiazol-5-yl)-6-fluoroindole-1-carboxylate
CID 118382698
tert-butyl 6-amino-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]indole-1-carboxylate
CID 59334887
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]carbamoyl]-6-[(3,5-dichlorophenyl)sulfonylamino]indole-1-carboxylate
CID 59335054
tert-butyl 3-(2-bromo-2-fluoroacetyl)-5-methoxyindole-1-carboxylate
CID 14551693
tert-butyl 3-[3-(4-fluorophenyl)propanoyl]pyrrolo[2,3-c]pyridine-1-carboxylate
CID 142704845
tert-butyl 3-[5-amino-6-[(2-amino-2-oxoethyl)amino]-3-pyridinyl]-6-fluoroindole-1-carboxylate
CID 118293035
tert-butyl 5-(2,4-difluorobenzoyl)-2-methyl-4-oxopyridine-1-carboxylate
CID 156632011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate (CID 155213730) is tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate is CON(C)C(=O)c1cn(C(=O)OC(C)(C)C)c2cc(F)ccc12.
What is the InChIKey of tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate?
The InChIKey is BNWVSDQPLYAVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-16(2,3)23-15(21)19-9-12(14(20)18(4)22-5)11-7-6-10(17)8-13(11)19/h6-9H,1-5H3.
What are the key properties of tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate?
tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate has a molecular weight of 322.34 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[methoxy(methyl)carbamoyl]indole-1-carboxylate is sourced from PubChem (CID 155213730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).