tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate

C24H28FN3O4 — CID 144679756

IUPACtert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate
SMILESCc1ccc(NC(=O)OC(C)(C)C)c(-c2cc3cc(F)ccc3n2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H28FN3O4/c1-14-8-10-17(27-21(29)31-23(2,3)4)20(26-14)19-13-15-12-16(25)9-11-18(15)28(19)22(30)32-24(5,6)7/h8-13H,1-7H3,(H,27,29)
InChIKeyWFIRJOZZOXBFOS-UHFFFAOYSA-N
MW441.50 g/mol
LogP6.28
Rot. Bonds2

About tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate

tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate (PubChem CID 144679756) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate
PubChem CID144679756
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Nametert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate
SMILESCc1ccc(NC(=O)OC(C)(C)C)c(-c2cc3cc(F)ccc3n2C(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H28FN3O4/c1-14-8-10-17(27-21(29)31-23(2,3)4)20(26-14)19-13-15-12-16(25)9-11-18(15)28(19)22(30)32-24(5,6)7/h8-13H,1-7H3,(H,27,29)
InChIKeyWFIRJOZZOXBFOS-UHFFFAOYSA-N
XLogP6.28
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-(2-carbamoylethyl)phenyl]-1H-indole-1-carboxylate
CID 25190809
tert-butyl 2-[4-(aminomethyl)phenyl]-1H-indole-1-carboxylate
CID 25190803
tert-butyl 2-{4-[(1E)-2-carbamoyleth-1-en-1-yl]phenyl}-1H-indole-1-carboxylate
CID 25190810
tert-Butyl 2-phenyl-1H-indole-1-carboxylate
CID 11098366
tert-butyl 2-[5-fluoro-6-[[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-2-pyridinyl]indole-1-carboxylate
CID 68312866
Tert-butyl 1,3-dihydropyrrolo[3,4-b]quinoline-2-carboxylate
CID 287008
ethyl 8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 12629899
1-(tert-Butoxycarbonyl)-2-[4-(trifluoromethyl)phenyl]-1H-indole
CID 12130890
tert-Butyl 7-cyclopropyl-1-(6-methylpyridin-3-yl)-1H-indol-5-ylcarbamate
CID 86720020
Carbazole-9-carboxylic acid, 3-(diethylamino)propyl ester, hydrochloride
CID 47101
5H-Pyrido(3,2-b)indole-5-carboxylic acid, 1,2,3,4-tetrahydro-3-methyl-
CID 3048012
5-Fluoro-1H-indole-2-boronic acid, N-BOC protected
CID 2763292

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate (CID 144679756) is tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate is Cc1ccc(NC(=O)OC(C)(C)C)c(-c2cc3cc(F)ccc3n2C(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate?
The InChIKey is WFIRJOZZOXBFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-14-8-10-17(27-21(29)31-23(2,3)4)20(26-14)19-13-15-12-16(25)9-11-18(15)28(19)22(30)32-24(5,6)7/h8-13H,1-7H3,(H,27,29).
What are the key properties of tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate?
tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 6.28, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-[6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]indole-1-carboxylate is sourced from PubChem (CID 144679756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).