1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole

C47H32N4OS — CID 141038417

IUPAC1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole
SMILESc1ccc2c(c1)CCN2c1c(-c2cc3ccccc3[nH]2)cc(-n2ncc3ccccc32)c(Sc2cccc3ccccc23)c1-c1cc2ccccc2o1
InChIInChI=1S/C47H32N4OS/c1-6-18-35-30(12-1)17-11-23-44(35)53-47-41(51-40-21-9-4-16-34(40)29-48-51)28-36(38-26-32-14-2-7-19-37(32)49-38)46(50-25-24-31-13-3-8-20-39(31)50)45(47)43-27-33-15-5-10-22-42(33)52-43/h1-23,26-29,49H,24-25H2
InChIKeyLEENTORMFHWDPF-UHFFFAOYSA-N
MW700.87 g/mol
LogP12.59
Rot. Bonds6

About 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole

1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole (PubChem CID 141038417) has the molecular formula C47H32N4OS and a molecular weight of 700.87 g/mol. Its IUPAC name is 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole.

Molecular Properties

Compound Name1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole
PubChem CID141038417
Molecular FormulaC47H32N4OS
Molecular Weight700.87 g/mol
Exact Mass700.23
IUPAC Name1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole
SMILESc1ccc2c(c1)CCN2c1c(-c2cc3ccccc3[nH]2)cc(-n2ncc3ccccc32)c(Sc2cccc3ccccc23)c1-c1cc2ccccc2o1
InChIInChI=1S/C47H32N4OS/c1-6-18-35-30(12-1)17-11-23-44(35)53-47-41(51-40-21-9-4-16-34(40)29-48-51)28-36(38-26-32-14-2-7-19-37(32)49-38)46(50-25-24-31-13-3-8-20-39(31)50)45(47)43-27-33-15-5-10-22-42(33)52-43/h1-23,26-29,49H,24-25H2
InChIKeyLEENTORMFHWDPF-UHFFFAOYSA-N
XLogP12.59
TPSA49.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 512.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[2-(22-Phenyl-3-thia-22-azahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4(9),5,7,11,13,15(20),16,18-decaen-7-yl)carbazol-9-yl]-1,2-dihydro-[1]benzofuro[3,2-c]pyridine
CID 130342770
3,4-bis(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-6-phenylsulfanyl-2-(1H-pyrazol-3-yl)-1H-indole
CID 141138079
3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-1-(2,3-dihydroindol-1-yl)-2-(1H-indol-2-yl)-4-(triazin-4-yl)-3H-indole
CID 141145263
2-[5-(1-benzofuran-2-yl)-6-(2H-isoindol-1-yl)-4-naphthalen-1-ylsulfanyl-1H-indazol-3-yl]-1,3-benzothiazole
CID 141196709
4-(1-benzofuran-2-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-2-naphthalen-1-ylsulfanyl-1,3-benzothiazole
CID 141196727
1-[6-(1-benzofuran-2-yl)-5-(1-benzothiophen-2-yl)-7-(1H-indol-2-yl)-4-quinolin-2-yl-1H-indazol-3-yl]isoquinoline
CID 141223066
3-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(3H-indol-2-yl)-6-(2H-isoindol-1-yl)quinoline
CID 141304959
6-N,18-N-bis(9H-carbazol-2-yl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzofuran-2-yl)-6-N,18-N-bis(9-phenylcarbazol-2-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzothiophen-4-yl)-6-N,18-N-bis(9-phenylcarbazol-3-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;ethane
CID 163587153
6-N,18-N-bis(9H-carbazol-2-yl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;6-N,18-N-bis(9-methylcarbazol-3-yl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzofuran-2-yl)-6-N,18-N-bis(9-phenylcarbazol-2-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;6-N,18-N-di(dibenzothiophen-4-yl)-6-N,18-N-bis(9-phenylcarbazol-3-yl)-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine;ethane
CID 165080254

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole?
The IUPAC name of 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole (CID 141038417) is 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole.
What is the SMILES notation for 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole?
The canonical SMILES for 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole is c1ccc2c(c1)CCN2c1c(-c2cc3ccccc3[nH]2)cc(-n2ncc3ccccc32)c(Sc2cccc3ccccc23)c1-c1cc2ccccc2o1.
What is the InChIKey of 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole?
The InChIKey is LEENTORMFHWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4OS/c1-6-18-35-30(12-1)17-11-23-44(35)53-47-41(51-40-21-9-4-16-34(40)29-48-51)28-36(38-26-32-14-2-7-19-37(32)49-38)46(50-25-24-31-13-3-8-20-39(31)50)45(47)43-27-33-15-5-10-22-42(33)52-43/h1-23,26-29,49H,24-25H2.
What are the key properties of 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole?
1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole has a molecular weight of 700.87 g/mol, XLogP of 12.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-benzofuran-2-yl)-4-(2,3-dihydroindol-1-yl)-5-(1H-indol-2-yl)-2-naphthalen-1-ylsulfanylphenyl]indazole is sourced from PubChem (CID 141038417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).