ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C27H26N4O4 — CID 172528483

IUPACethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C#N)nc2n1Cc1cc(NC(=O)OC(C)(C)C)cc2ccccc12
InChIInChI=1S/C27H26N4O4/c1-5-34-25(32)23-14-18-10-11-20(15-28)29-24(18)31(23)16-19-13-21(30-26(33)35-27(2,3)4)12-17-8-6-7-9-22(17)19/h6-14H,5,16H2,1-4H3,(H,30,33)
InChIKeyPQCPYACOEORPFJ-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.63
Rot. Bonds5

About ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 172528483) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID172528483
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Nameethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc2ccc(C#N)nc2n1Cc1cc(NC(=O)OC(C)(C)C)cc2ccccc12
InChIInChI=1S/C27H26N4O4/c1-5-34-25(32)23-14-18-10-11-20(15-28)29-24(18)31(23)16-19-13-21(30-26(33)35-27(2,3)4)12-17-8-6-7-9-22(17)19/h6-14H,5,16H2,1-4H3,(H,30,33)
InChIKeyPQCPYACOEORPFJ-UHFFFAOYSA-N
XLogP5.63
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 172528483) is ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is CCOC(=O)c1cc2ccc(C#N)nc2n1Cc1cc(NC(=O)OC(C)(C)C)cc2ccccc12.
What is the InChIKey of ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PQCPYACOEORPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c1-5-34-25(32)23-14-18-10-11-20(15-28)29-24(18)31(23)16-19-13-21(30-26(33)35-27(2,3)4)12-17-8-6-7-9-22(17)19/h6-14H,5,16H2,1-4H3,(H,30,33).
What are the key properties of ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 172528483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).