tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate

C25H26N4O3 — CID 146306570

IUPACtert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate
SMILESCc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26N4O3/c1-16-8-6-7-9-19(16)22-14-17-10-11-18(27-23(30)20-12-13-26-28(20)5)15-21(17)29(22)24(31)32-25(2,3)4/h6-15H,1-5H3,(H,27,30)
InChIKeyIFTDNBWIOUYTIY-UHFFFAOYSA-N
MW430.51 g/mol
LogP5.39
Rot. Bonds3

About tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate

tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate (PubChem CID 146306570) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate
PubChem CID146306570
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Nametert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate
SMILESCc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C25H26N4O3/c1-16-8-6-7-9-19(16)22-14-17-10-11-18(27-23(30)20-12-13-26-28(20)5)15-21(17)29(22)24(31)32-25(2,3)4/h6-15H,1-5H3,(H,27,30)
InChIKeyIFTDNBWIOUYTIY-UHFFFAOYSA-N
XLogP5.39
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate (CID 146306570) is tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate is Cc1ccccc1-c1cc2ccc(NC(=O)c3ccnn3C)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate?
The InChIKey is IFTDNBWIOUYTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-16-8-6-7-9-19(16)22-14-17-10-11-18(27-23(30)20-12-13-26-28(20)5)15-21(17)29(22)24(31)32-25(2,3)4/h6-15H,1-5H3,(H,27,30).
What are the key properties of tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate?
tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylphenyl)-6-[(2-methylpyrazole-3-carbonyl)amino]indole-1-carboxylate is sourced from PubChem (CID 146306570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).