2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole

C32H19N9O — CID 141071916

IUPAC2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole
SMILESc1cnnc(-c2cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4[nH]3)c(-c3ncncn3)c2-c2nccnn2)c1
InChIInChI=1S/C32H19N9O/c1-3-8-23-19(6-1)14-25(39-23)28-22(27-15-20-7-2-4-10-26(20)42-27)16-21(24-9-5-11-37-40-24)29(32-34-12-13-38-41-32)30(28)31-35-17-33-18-36-31/h1-18,39H
InChIKeyWDEMPDAANSFNEN-UHFFFAOYSA-N
MW545.57 g/mol
LogP6.41
Rot. Bonds5

About 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole

2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole (PubChem CID 141071916) has the molecular formula C32H19N9O and a molecular weight of 545.57 g/mol. Its IUPAC name is 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole.

Molecular Properties

Compound Name2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole
PubChem CID141071916
Molecular FormulaC32H19N9O
Molecular Weight545.57 g/mol
Exact Mass545.17
IUPAC Name2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole
SMILESc1cnnc(-c2cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4[nH]3)c(-c3ncncn3)c2-c2nccnn2)c1
InChIInChI=1S/C32H19N9O/c1-3-8-23-19(6-1)14-25(39-23)28-22(27-15-20-7-2-4-10-26(20)42-27)16-21(24-9-5-11-37-40-24)29(32-34-12-13-38-41-32)30(28)31-35-17-33-18-36-31/h1-18,39H
InChIKeyWDEMPDAANSFNEN-UHFFFAOYSA-N
XLogP6.41
TPSA132.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.57
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole with MolForge

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Related Compounds

7-(furan-3-yl)-2-(5-pyridin-3-yl-1H-indazol-3-yl)-3H-imidazo[4,5-c]pyridine
CID 136273272
N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[5,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136506881
N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 136643019
N-[5-[3-[7-(furan-3-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-7H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136213910
6-dibenzofuran-1-yl-N-[2-(1H-imidazol-5-yl)ethyl]pyrimidin-4-amine
CID 172438797
2-butyl-7-methyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]-1-benzofuran-5-yl]methyl]imidazo[4,5-b]pyridine
CID 9847240
4-(2-(((s)-1-(4-(3-(benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl)benzoyl)piperidin-3-yl)amino)acetamido)-N-(2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-4-yl)butanamide
CID 166518812
12-Fluoro-13-(5-methylfuran-2-yl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 44546953
5-(1-benzofuran-5-ylmethyl)-2-(2,3-difluorophenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
CID 90737165
5-[[4-[2,4-bis(1,1-difluoroethyl)phenyl]furan-2-yl]methyl]-2-(2-methoxyphenyl)-3H-imidazo[4,5-d]pyridazin-5-ium
CID 90912717
12-[2-[7,8-Diethyl-3,7-dimethyl-4-(trifluoromethyl)-5,6-diaza-3,9-diazoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-16-oxa-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 123146177
14-[2-[7,8-Diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-9-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123206290

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole?
The IUPAC name of 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole (CID 141071916) is 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole.
What is the SMILES notation for 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole?
The canonical SMILES for 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole is c1cnnc(-c2cc(-c3cc4ccccc4o3)c(-c3cc4ccccc4[nH]3)c(-c3ncncn3)c2-c2nccnn2)c1.
What is the InChIKey of 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole?
The InChIKey is WDEMPDAANSFNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N9O/c1-3-8-23-19(6-1)14-25(39-23)28-22(27-15-20-7-2-4-10-26(20)42-27)16-21(24-9-5-11-37-40-24)29(32-34-12-13-38-41-32)30(28)31-35-17-33-18-36-31/h1-18,39H.
What are the key properties of 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole?
2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole has a molecular weight of 545.57 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-benzofuran-2-yl)-4-pyridazin-3-yl-3-(1,2,4-triazin-3-yl)-2-(1,3,5-triazin-2-yl)phenyl]-1H-indole is sourced from PubChem (CID 141071916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).