2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole

C49H29N7OS — CID 141036197

IUPAC2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)c(-n4ncc5ccccc54)c4nc(-c5n[nH]c6c5ccc5ccccc56)oc4c3-c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C49H29N7OS/c1-6-16-32-27(11-1)21-22-34-43(32)54-55-45(34)49-53-46-47(56-37-19-9-4-15-31(37)26-51-56)42(44-33-17-7-2-14-30(33)25-50-44)40(36-23-28-12-3-8-18-35(28)52-36)41(48(46)57-49)39-24-29-13-5-10-20-38(29)58-39/h1-26,50,52H,(H,54,55)
InChIKeyHXDDQIAWMUYICO-UHFFFAOYSA-N
MW763.89 g/mol
LogP13.04
Rot. Bonds5

About 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole

2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole (PubChem CID 141036197) has the molecular formula C49H29N7OS and a molecular weight of 763.89 g/mol. Its IUPAC name is 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole
PubChem CID141036197
Molecular FormulaC49H29N7OS
Molecular Weight763.89 g/mol
Exact Mass763.22
IUPAC Name2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole
SMILESc1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)c(-n4ncc5ccccc54)c4nc(-c5n[nH]c6c5ccc5ccccc56)oc4c3-c3cc4ccccc4s3)cc2c1
InChIInChI=1S/C49H29N7OS/c1-6-16-32-27(11-1)21-22-34-43(32)54-55-45(34)49-53-46-47(56-37-19-9-4-15-31(37)26-51-56)42(44-33-17-7-2-14-30(33)25-50-44)40(36-23-28-12-3-8-18-35(28)52-36)41(48(46)57-49)39-24-29-13-5-10-20-38(29)58-39/h1-26,50,52H,(H,54,55)
InChIKeyHXDDQIAWMUYICO-UHFFFAOYSA-N
XLogP13.04
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.89
LogP ≤ 513.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole with MolForge

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Related Compounds

4-[2-(1-benzothiophen-2-yl)-4-(1H-benzotriazol-4-yl)-5-(1H-indazol-3-yl)-1,3-benzoxazol-6-yl]-2,1,3-benzoxadiazole
CID 141107369
6-(1-benzofuran-2-yl)-4,5-bis(1-benzothiophen-2-yl)-2-(1,3-benzoxazol-2-yl)-7-(1H-pyrrol-2-yl)-1,3-benzoxazole
CID 141151183
5-[2-(1-benzofuran-2-yl)-1H-indol-3-yl]-1,3-bis(1-benzothiophen-2-yl)-4-(2H-isoindol-1-yl)indazole
CID 141186216
2-[3-(1,3-benzothiazol-2-yl)-4-(1H-benzotriazol-4-yl)-2-(1,2-benzoxazol-3-yl)-6-(1H-pyrrol-2-yl)phenyl]-1,3-benzoxazole
CID 141191093
7,7-dimethyl-9-oxa-3,4,11-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene;22-oxa-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene;1H-pyrazolo[5,4-e][1,3]benzoxazole;1H-pyrazolo[4,5-h]quinoline;22-thia-3-azahexacyclo[12.11.0.02,11.05,10.015,23.016,21]pentacosa-1(14),2(11),3,5,7,9,12,15(23),16,18,20,24-dodecaene
CID 159024114
3-(1-benzofuran-2-yl)-N-(2-phenoxyethyl)-1H-indazole-5-carboxamide;3-(1-benzofuran-2-yl)-N-(3-pyrrolidin-1-ylpropyl)-1H-indazole-5-carboxamide;3-(1-benzothiophen-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indazole-5-carboxamide;3-(1-benzothiophen-2-yl)-N-(2-thiophen-2-ylethyl)-1H-indazole-5-carboxamide;N-[2-(1H-indol-3-yl)ethyl]-3-naphthalen-2-yl-1H-indazole-5-carboxamide
CID 159762432
2-[[2-[4-(1-benzofuran-2-yl)-6-tert-butyl-1,3-benzoxazol-2-yl]naphthalen-1-yl]iminomethyl]-4-tert-butylphenol;2-[[2-[4-(1-benzothiophen-2-yl)-6-tert-butyl-1,3-benzoxazol-2-yl]naphthalen-1-yl]iminomethyl]-4-tert-butylphenol;2,4-ditert-butyl-6-[[2-[6-tert-butyl-4-(1H-pyrazol-5-yl)-1,3-benzoxazol-2-yl]naphthalen-1-yl]iminomethyl]phenol;2,4-ditert-butyl-6-[[2-[6-tert-butyl-4-(1H-pyrrol-2-yl)-1,3-benzoxazol-2-yl]naphthalen-1-yl]iminomethyl]phenol;platinum
CID 161520087
N-dibenzofuran-2-yl-N-dibenzofuran-4-yl-2-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine;N-dibenzofuran-1-yl-N-dibenzofuran-2-yl-2-pyridin-3-ylnaphtho[2,1-g][1,3]benzoxazol-10-amine;N-dibenzofuran-2-yl-N-dibenzothiophen-3-yl-2-(2-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine;N,N-di(dibenzofuran-3-yl)-2-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 164128996
N-dibenzofuran-2-yl-N-dibenzofuran-4-yl-2-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine;N-dibenzofuran-1-yl-N-dibenzofuran-2-yl-2-pyridin-3-ylnaphtho[2,1-g][1,3]benzoxazol-10-amine;N-dibenzofuran-2-yl-N-dibenzothiophen-3-yl-2-(2-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 164168863
8-N-benzo[g][1,3]benzoxazol-8-yl-6-N-dibenzothiophen-3-yl-6-N,8-N-diphenylnaphtho[1,2-b][1]benzofuran-6,8-diamine;20-N-[4-(benzotriazol-2-yl)phenyl]-9-N,20-N-diphenyl-9-N-(9,9'-spirobi[fluorene]-3-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine;3-N-[4-(1,3-benzoxazol-2-yl)phenyl]-14-N,14-N-diphenyl-3-N-[4-(9-phenylfluoren-9-yl)phenyl]-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene-3,14-diamine;N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-[4-(N-naphthalen-2-ylanilino)phenyl]-N-phenyl-6-(1-phenylindol-3-yl)dibenzofuran-2-amine
CID 165071542

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?
The IUPAC name of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole (CID 141036197) is 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole is c1ccc2[nH]c(-c3c(-c4[nH]cc5ccccc45)c(-n4ncc5ccccc54)c4nc(-c5n[nH]c6c5ccc5ccccc56)oc4c3-c3cc4ccccc4s3)cc2c1.
What is the InChIKey of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?
The InChIKey is HXDDQIAWMUYICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N7OS/c1-6-16-32-27(11-1)21-22-34-43(32)54-55-45(34)49-53-46-47(56-37-19-9-4-15-31(37)26-51-56)42(44-33-17-7-2-14-30(33)25-50-44)40(36-23-28-12-3-8-18-35(28)52-36)41(48(46)57-49)39-24-29-13-5-10-20-38(29)58-39/h1-26,50,52H,(H,54,55).
What are the key properties of 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole?
2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole has a molecular weight of 763.89 g/mol, XLogP of 13.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzo[g]indazol-3-yl)-7-(1-benzothiophen-2-yl)-4-indazol-1-yl-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-1,3-benzoxazole is sourced from PubChem (CID 141036197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).