benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

C30H27N7O2 — CID 23646546

IUPACbenzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C30H27N7O2/c1-2-25-26(35-30(38)39-19-22-11-7-4-8-12-22)18-37-28(25)29(31-20-33-37)34-24-13-14-27-23(15-24)16-32-36(27)17-21-9-5-3-6-10-21/h3-16,18,20H,2,17,19H2,1H3,(H,35,38)(H,31,33,34)
InChIKeyMHHWMILMVAWLOJ-UHFFFAOYSA-N
MW517.59 g/mol
LogP6.18
Rot. Bonds8

About benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate

benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (PubChem CID 23646546) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
PubChem CID23646546
Molecular FormulaC30H27N7O2
Molecular Weight517.59 g/mol
Exact Mass517.22
IUPAC Namebenzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate
SMILESCCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIInChI=1S/C30H27N7O2/c1-2-25-26(35-30(38)39-19-22-11-7-4-8-12-22)18-37-28(25)29(31-20-33-37)34-24-13-14-27-23(15-24)16-32-36(27)17-21-9-5-3-6-10-21/h3-16,18,20H,2,17,19H2,1H3,(H,35,38)(H,31,33,34)
InChIKeyMHHWMILMVAWLOJ-UHFFFAOYSA-N
XLogP6.18
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The IUPAC name of benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate (CID 23646546) is benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The canonical SMILES for benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is CCc1c(NC(=O)OCc2ccccc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12.
What is the InChIKey of benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
The InChIKey is MHHWMILMVAWLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-2-25-26(35-30(38)39-19-22-11-7-4-8-12-22)18-37-28(25)29(31-20-33-37)34-24-13-14-27-23(15-24)16-32-36(27)17-21-9-5-3-6-10-21/h3-16,18,20H,2,17,19H2,1H3,(H,35,38)(H,31,33,34).
What are the key properties of benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate?
benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate has a molecular weight of 517.59 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(1-benzylindazol-5-yl)amino]-5-ethylpyrrolo[2,1-f][1,2,4]triazin-6-yl]carbamate is sourced from PubChem (CID 23646546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).