2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole

C42H28N2O3S2 — CID 141204914

IUPAC2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole
SMILESc1c[nH]c(C2(c3cccs3)C(c3cc4ccccc4[nH]3)=C(c3ccco3)C(c3ccco3)=C(c3cc4ccccc4o3)C2c2cccs2)c1
InChIInChI=1S/C42H28N2O3S2/c1-3-12-28-26(10-1)24-29(44-28)40-38(32-15-7-21-46-32)37(31-14-6-20-45-31)39(33-25-27-11-2-4-13-30(27)47-33)41(34-16-8-22-48-34)42(40,35-17-5-19-43-35)36-18-9-23-49-36/h1-25,41,43-44H
InChIKeyPDGIHJHDLJWOOT-UHFFFAOYSA-N
MW672.83 g/mol
LogP11.86
Rot. Bonds7

About 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole

2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole (PubChem CID 141204914) has the molecular formula C42H28N2O3S2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole.

Molecular Properties

Compound Name2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole
PubChem CID141204914
Molecular FormulaC42H28N2O3S2
Molecular Weight672.83 g/mol
Exact Mass672.15
IUPAC Name2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole
SMILESc1c[nH]c(C2(c3cccs3)C(c3cc4ccccc4[nH]3)=C(c3ccco3)C(c3ccco3)=C(c3cc4ccccc4o3)C2c2cccs2)c1
InChIInChI=1S/C42H28N2O3S2/c1-3-12-28-26(10-1)24-29(44-28)40-38(32-15-7-21-46-32)37(31-14-6-20-45-31)39(33-25-27-11-2-4-13-30(27)47-33)41(34-16-8-22-48-34)42(40,35-17-5-19-43-35)36-18-9-23-49-36/h1-25,41,43-44H
InChIKeyPDGIHJHDLJWOOT-UHFFFAOYSA-N
XLogP11.86
TPSA71.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.83
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole with MolForge

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Related Compounds

4-(1-benzofuran-2-yl)-2-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepine
CID 145963209
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
(3S)-3-(1-benzofuran-2-yl)-3-(1H-indol-3-yl)propanal
CID 122377976
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)-3-thiophen-2-ylpropanamide
CID 4516584
3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)-3-thiophen-3-ylpropanamide
CID 42774275
(3R)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)-3-thiophen-2-ylpropanamide
CID 93029212
(3S)-3-[1-[(4-fluorophenyl)methyl]indol-3-yl]-N-(furan-2-ylmethyl)-3-thiophen-2-ylpropanamide
CID 93029213
N-(furan-2-ylmethyl)-3-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4882423
N-[2-(1H-indol-3-yl)ethyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 6620009
1-benzofuran;1-benzothiophene;1H-indole
CID 67462302
1-[5-[5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(furan-3-yl)-3-pyridinyl]thiophen-2-yl]ethanone
CID 69132738
1-[5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-(furan-3-yl)-3-pyridinyl]thiophen-2-yl]ethanone
CID 69132741

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole?
The IUPAC name of 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole (CID 141204914) is 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole.
What is the SMILES notation for 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole?
The canonical SMILES for 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole is c1c[nH]c(C2(c3cccs3)C(c3cc4ccccc4[nH]3)=C(c3ccco3)C(c3ccco3)=C(c3cc4ccccc4o3)C2c2cccs2)c1.
What is the InChIKey of 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole?
The InChIKey is PDGIHJHDLJWOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O3S2/c1-3-12-28-26(10-1)24-29(44-28)40-38(32-15-7-21-46-32)37(31-14-6-20-45-31)39(33-25-27-11-2-4-13-30(27)47-33)41(34-16-8-22-48-34)42(40,35-17-5-19-43-35)36-18-9-23-49-36/h1-25,41,43-44H.
What are the key properties of 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole?
2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole has a molecular weight of 672.83 g/mol, XLogP of 11.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-benzofuran-2-yl)-2,3-bis(furan-2-yl)-6-(1H-pyrrol-2-yl)-5,6-dithiophen-2-ylcyclohexa-1,3-dien-1-yl]-1H-indole is sourced from PubChem (CID 141204914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).