tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate

C29H31N7O2 — CID 176965692

IUPACtert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate
SMILESCc1cc2c(C#N)cccc2n1C1=Nn2c(N)ccc2C(N(Cc2ccccc2)C(=O)OC(C)(C)C)N1C
InChIInChI=1S/C29H31N7O2/c1-19-16-22-21(17-30)12-9-13-23(22)35(19)27-32-36-24(14-15-25(36)31)26(33(27)5)34(28(37)38-29(2,3)4)18-20-10-7-6-8-11-20/h6-16,26H,18,31H2,1-5H3
InChIKeyHTALKRVBVGKBLT-UHFFFAOYSA-N
MW509.61 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate

tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate (PubChem CID 176965692) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate
PubChem CID176965692
Molecular FormulaC29H31N7O2
Molecular Weight509.61 g/mol
Exact Mass509.25
IUPAC Nametert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate
SMILESCc1cc2c(C#N)cccc2n1C1=Nn2c(N)ccc2C(N(Cc2ccccc2)C(=O)OC(C)(C)C)N1C
InChIInChI=1S/C29H31N7O2/c1-19-16-22-21(17-30)12-9-13-23(22)35(19)27-32-36-24(14-15-25(36)31)26(33(27)5)34(28(37)38-29(2,3)4)18-20-10-7-6-8-11-20/h6-16,26H,18,31H2,1-5H3
InChIKeyHTALKRVBVGKBLT-UHFFFAOYSA-N
XLogP5.25
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate?
The IUPAC name of tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate (CID 176965692) is tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate.
What is the SMILES notation for tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate?
The canonical SMILES for tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate is Cc1cc2c(C#N)cccc2n1C1=Nn2c(N)ccc2C(N(Cc2ccccc2)C(=O)OC(C)(C)C)N1C.
What is the InChIKey of tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate?
The InChIKey is HTALKRVBVGKBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-19-16-22-21(17-30)12-9-13-23(22)35(19)27-32-36-24(14-15-25(36)31)26(33(27)5)34(28(37)38-29(2,3)4)18-20-10-7-6-8-11-20/h6-16,26H,18,31H2,1-5H3.
What are the key properties of tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate?
tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate has a molecular weight of 509.61 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-amino-2-(4-cyano-2-methylindol-1-yl)-3-methyl-4H-pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-benzylcarbamate is sourced from PubChem (CID 176965692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).