3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole

C44H32N6S — CID 141141655

IUPAC3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole
SMILESc1cnnc(-c2c(N3CCc4ccccc43)ccc3c2C(c2n[nH]c4ccccc24)=C(c2[nH]cc4ccccc24)C3C2Cc3ccccc3S2)c1
InChIInChI=1S/C44H32N6S/c1-4-13-29-28(12-1)25-45-43(29)41-38(37-24-27-11-3-8-18-36(27)51-37)31-19-20-35(50-23-21-26-10-2-7-17-34(26)50)40(33-16-9-22-46-47-33)39(31)42(41)44-30-14-5-6-15-32(30)48-49-44/h1-20,22,25,37-38,45H,21,23-24H2,(H,48,49)
InChIKeyNBANRGSVZMVOLE-UHFFFAOYSA-N
MW676.85 g/mol
LogP9.97
Rot. Bonds5

About 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole

3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole (PubChem CID 141141655) has the molecular formula C44H32N6S and a molecular weight of 676.85 g/mol. Its IUPAC name is 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole.

Molecular Properties

Compound Name3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole
PubChem CID141141655
Molecular FormulaC44H32N6S
Molecular Weight676.85 g/mol
Exact Mass676.24
IUPAC Name3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole
SMILESc1cnnc(-c2c(N3CCc4ccccc43)ccc3c2C(c2n[nH]c4ccccc24)=C(c2[nH]cc4ccccc24)C3C2Cc3ccccc3S2)c1
InChIInChI=1S/C44H32N6S/c1-4-13-29-28(12-1)25-45-43(29)41-38(37-24-27-11-3-8-18-36(27)51-37)31-19-20-35(50-23-21-26-10-2-7-17-34(26)50)40(33-16-9-22-46-47-33)39(31)42(41)44-30-14-5-6-15-32(30)48-49-44/h1-20,22,25,37-38,45H,21,23-24H2,(H,48,49)
InChIKeyNBANRGSVZMVOLE-UHFFFAOYSA-N
XLogP9.97
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.85
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

5-(5-{[(2S)-2-amino-3-(1H-indol-3-yl)propyl]sulfanyl}pyridin-3-yl)-3-methyl-1H-indazole
CID 23647014
1-phenyl-N-[[5-[3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 137116466
US11420958, Ex. No. 395
CID 156190816
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-6-methyl-3-(4-thiophen-2-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-indazole
CID 137033730
N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137038063
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-(1H-pyrazol-4-yl)-1H-indazole
CID 137113654
3-[4-(5-fluorothiophen-2-yl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137114215
3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115216
3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazole
CID 137115387
1-cyclopentyl-N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]methanamine
CID 137115443
N-[[5-[3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 137115480
3-[4-(5-fluorothiophen-2-yl)-1H-indol-2-yl]-5-pyridin-4-yl-1H-indazole
CID 137115483

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole?
The IUPAC name of 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole (CID 141141655) is 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole.
What is the SMILES notation for 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole?
The canonical SMILES for 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole is c1cnnc(-c2c(N3CCc4ccccc43)ccc3c2C(c2n[nH]c4ccccc24)=C(c2[nH]cc4ccccc24)C3C2Cc3ccccc3S2)c1.
What is the InChIKey of 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole?
The InChIKey is NBANRGSVZMVOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N6S/c1-4-13-29-28(12-1)25-45-43(29)41-38(37-24-27-11-3-8-18-36(27)51-37)31-19-20-35(50-23-21-26-10-2-7-17-34(26)50)40(33-16-9-22-46-47-33)39(31)42(41)44-30-14-5-6-15-32(30)48-49-44/h1-20,22,25,37-38,45H,21,23-24H2,(H,48,49).
What are the key properties of 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole?
3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole has a molecular weight of 676.85 g/mol, XLogP of 9.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,3-dihydro-1-benzothiophen-2-yl)-6-(2,3-dihydroindol-1-yl)-2-(2H-isoindol-1-yl)-7-pyridazin-3-yl-3H-inden-1-yl]-1H-indazole is sourced from PubChem (CID 141141655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).