2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline

C37H25N9OS — CID 141213923

IUPAC2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline
SMILESc1coc(N2C(c3cccs3)=C(c3cc4ccccc4[nH]3)C(c3[nH]nc4ccccc34)C2(c2ccc3ccccc3n2)c2nn[nH]n2)c1
InChIInChI=1S/C37H25N9OS/c1-4-12-25-22(9-1)17-18-30(39-25)37(36-42-44-45-43-36)33(34-24-11-3-6-14-27(24)40-41-34)32(28-21-23-10-2-5-13-26(23)38-28)35(29-15-8-20-48-29)46(37)31-16-7-19-47-31/h1-21,33,38H,(H,40,41)(H,42,43,44,45)
InChIKeyRSWPRHHRILZHMN-UHFFFAOYSA-N
MW643.74 g/mol
LogP7.88
Rot. Bonds6

About 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline

2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline (PubChem CID 141213923) has the molecular formula C37H25N9OS and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline.

Molecular Properties

Compound Name2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline
PubChem CID141213923
Molecular FormulaC37H25N9OS
Molecular Weight643.74 g/mol
Exact Mass643.19
IUPAC Name2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline
SMILESc1coc(N2C(c3cccs3)=C(c3cc4ccccc4[nH]3)C(c3[nH]nc4ccccc34)C2(c2ccc3ccccc3n2)c2nn[nH]n2)c1
InChIInChI=1S/C37H25N9OS/c1-4-12-25-22(9-1)17-18-30(39-25)37(36-42-44-45-43-36)33(34-24-11-3-6-14-27(24)40-41-34)32(28-21-23-10-2-5-13-26(23)38-28)35(29-15-8-20-48-29)46(37)31-16-7-19-47-31/h1-21,33,38H,(H,40,41)(H,42,43,44,45)
InChIKeyRSWPRHHRILZHMN-UHFFFAOYSA-N
XLogP7.88
TPSA128.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.74
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline?
The IUPAC name of 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline (CID 141213923) is 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline.
What is the SMILES notation for 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline?
The canonical SMILES for 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline is c1coc(N2C(c3cccs3)=C(c3cc4ccccc4[nH]3)C(c3[nH]nc4ccccc34)C2(c2ccc3ccccc3n2)c2nn[nH]n2)c1.
What is the InChIKey of 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline?
The InChIKey is RSWPRHHRILZHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25N9OS/c1-4-12-25-22(9-1)17-18-30(39-25)37(36-42-44-45-43-36)33(34-24-11-3-6-14-27(24)40-41-34)32(28-21-23-10-2-5-13-26(23)38-28)35(29-15-8-20-48-29)46(37)31-16-7-19-47-31/h1-21,33,38H,(H,40,41)(H,42,43,44,45).
What are the key properties of 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline?
2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline has a molecular weight of 643.74 g/mol, XLogP of 7.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(furan-2-yl)-3-(2H-indazol-3-yl)-4-(1H-indol-2-yl)-2-(2H-tetrazol-5-yl)-5-thiophen-2-yl-3H-pyrrol-2-yl]quinoline is sourced from PubChem (CID 141213923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).