tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate

C46H38ClF4N9O6 — CID 175756750

IUPACtert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Cl)cc(C#N)n3)cc21.CC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21
InChIInChI=1S/C27H21F4N5O4.C19H17ClN4O2/c1-25(2,3)40-24(37)36-9-8-15-4-5-16(11-20(15)36)34-23-13-18(10-19(14-32)35-23)33-17-6-7-21-22(12-17)39-27(30,31)26(28,29)38-21;1-19(2,3)26-18(25)24-7-6-12-4-5-14(10-16(12)24)22-17-9-13(20)8-15(11-21)23-17/h4-13H,1-3H3,(H2,33,34,35);4-10H,1-3H3,(H,22,23)
InChIKeyRPDKNUHMTSOWEF-UHFFFAOYSA-N
MW924.31 g/mol
LogP12.22
Rot. Bonds6

About tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate

tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate (PubChem CID 175756750) has the molecular formula C46H38ClF4N9O6 and a molecular weight of 924.31 g/mol. Its IUPAC name is tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate
PubChem CID175756750
Molecular FormulaC46H38ClF4N9O6
Molecular Weight924.31 g/mol
Exact Mass923.26
IUPAC Nametert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Cl)cc(C#N)n3)cc21.CC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21
InChIInChI=1S/C27H21F4N5O4.C19H17ClN4O2/c1-25(2,3)40-24(37)36-9-8-15-4-5-16(11-20(15)36)34-23-13-18(10-19(14-32)35-23)33-17-6-7-21-22(12-17)39-27(30,31)26(28,29)38-21;1-19(2,3)26-18(25)24-7-6-12-4-5-14(10-16(12)24)22-17-9-13(20)8-15(11-21)23-17/h4-13H,1-3H3,(H2,33,34,35);4-10H,1-3H3,(H,22,23)
InChIKeyRPDKNUHMTSOWEF-UHFFFAOYSA-N
XLogP12.22
TPSA190.37 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500924.31
LogP ≤ 512.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate (CID 175756750) is tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate is CC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Cl)cc(C#N)n3)cc21.CC(C)(C)OC(=O)n1ccc2ccc(Nc3cc(Nc4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc(C#N)n3)cc21.
What is the InChIKey of tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
The InChIKey is RPDKNUHMTSOWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N5O4.C19H17ClN4O2/c1-25(2,3)40-24(37)36-9-8-15-4-5-16(11-20(15)36)34-23-13-18(10-19(14-32)35-23)33-17-6-7-21-22(12-17)39-27(30,31)26(28,29)38-21;1-19(2,3)26-18(25)24-7-6-12-4-5-14(10-16(12)24)22-17-9-13(20)8-15(11-21)23-17/h4-13H,1-3H3,(H2,33,34,35);4-10H,1-3H3,(H,22,23).
What are the key properties of tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate?
tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate has a molecular weight of 924.31 g/mol, XLogP of 12.22, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-chloro-6-cyano-2-pyridinyl)amino]indole-1-carboxylate;tert-butyl 6-[[6-cyano-4-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)amino]-2-pyridinyl]amino]indole-1-carboxylate is sourced from PubChem (CID 175756750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).