methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate

C25H27N3O4 — CID 176684196

IUPACmethyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c(CC#N)c12
InChIInChI=1S/C25H27N3O4/c1-25(2,3)32-24(30)28(4)15-16-9-11-17(12-10-16)22-18(13-14-26)21-19(23(29)31-5)7-6-8-20(21)27-22/h6-12,27H,13,15H2,1-5H3
InChIKeyIZZJYSQAMVHYDX-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.05
Rot. Bonds5

About methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate

methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate (PubChem CID 176684196) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
PubChem CID176684196
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namemethyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c(CC#N)c12
InChIInChI=1S/C25H27N3O4/c1-25(2,3)32-24(30)28(4)15-16-9-11-17(12-10-16)22-18(13-14-26)21-19(23(29)31-5)7-6-8-20(21)27-22/h6-12,27H,13,15H2,1-5H3
InChIKeyIZZJYSQAMVHYDX-UHFFFAOYSA-N
XLogP5.05
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
The IUPAC name of methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate (CID 176684196) is methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate.
What is the SMILES notation for methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
The canonical SMILES for methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3ccc(CN(C)C(=O)OC(C)(C)C)cc3)c(CC#N)c12.
What is the InChIKey of methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
The InChIKey is IZZJYSQAMVHYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-25(2,3)32-24(30)28(4)15-16-9-11-17(12-10-16)22-18(13-14-26)21-19(23(29)31-5)7-6-8-20(21)27-22/h6-12,27H,13,15H2,1-5H3.
What are the key properties of methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate?
methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyanomethyl)-2-[4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]-1H-indole-4-carboxylate is sourced from PubChem (CID 176684196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).