tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate

C25H22N4O2 — CID 21048674

IUPACtert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4cccnc4)ccc23)cc2ccccc21
InChIInChI=1S/C25H22N4O2/c1-25(2,3)31-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)27-28-23)18-8-6-12-26-15-18/h4-15H,1-3H3,(H,27,28)
InChIKeyMVBLKPGLYHECDI-UHFFFAOYSA-N
MW410.48 g/mol
LogP6.03
Rot. Bonds2

About tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate

tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate (PubChem CID 21048674) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate
PubChem CID21048674
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Nametert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4cccnc4)ccc23)cc2ccccc21
InChIInChI=1S/C25H22N4O2/c1-25(2,3)31-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)27-28-23)18-8-6-12-26-15-18/h4-15H,1-3H3,(H,27,28)
InChIKeyMVBLKPGLYHECDI-UHFFFAOYSA-N
XLogP6.03
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-({2-[6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-1H-indol-5-yl}methyl)morpholine
CID 135559060
(2'S,3R)-2'-[3-[(E)-2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethenyl]-1H-indazol-6-yl]spiro[1H-indole-3,1'-cyclopropane]-2-one
CID 58486217
(3R)-1-[3-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]phenyl]piperidin-3-amine
CID 71254066
5-fluoro-3-[3-[4-[4-fluoro-2-(1H-pyrazol-4-yl)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 155552188
6-[1-methyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-1H-indazole
CID 25093328
(1R*,2S*)-2-(3-((E)-2-(pyridin-3-yl)vinyl)-1H-indazol-6-yl)spiro[cyclopropane-1,3'-indolin]-2'-one
CID 58486164
(1R,2S)-2-(3-((E)-2-(6-methylpyridin-3-yl)vinyl)-1H-indazol-6-yl)spiro [cyclopropane-1,3'-indolin]-2'-one
CID 58486240
(1R*,2S*)-(E)-2-(3-(2-(pyridin-4-yl)vinyl)-1H-indazol-6-yl)spiro-[cyclo-propane-1,3'-indolin]-2'-one
CID 58486267
N-[2-[[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]amino]ethyl]acetamide
CID 118959880
2-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]pyridin-4-amine
CID 118959991
N-[3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazol-5-yl]acetamide
CID 118960270
tert-butyl N-[[4-amino-1-methyl-7-(1H-pyrazol-5-yl)imidazo[4,5-c]quinolin-2-yl]methyl]-N-ethylcarbamate
CID 137515466

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate?
The IUPAC name of tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate (CID 21048674) is tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate is CC(C)(C)OC(=O)n1c(-c2n[nH]c3cc(-c4cccnc4)ccc23)cc2ccccc21.
What is the InChIKey of tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate?
The InChIKey is MVBLKPGLYHECDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-25(2,3)31-24(30)29-21-9-5-4-7-17(21)14-22(29)23-19-11-10-16(13-20(19)27-28-23)18-8-6-12-26-15-18/h4-15H,1-3H3,(H,27,28).
What are the key properties of tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate?
tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate has a molecular weight of 410.48 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(6-pyridin-3-yl-1H-indazol-3-yl)indole-1-carboxylate is sourced from PubChem (CID 21048674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).