2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole

C54H36N8O2 — CID 141373194

IUPAC2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole
SMILESc1c[nH]c(-c2c(-c3cc4ccccc4[nH]3)c(-c3cc4ccccc4[nH]3)c(-c3cc4ccc5ccccc5c4[nH]3)c3c2N(c2cc4ccccc4o2)C(c2ncc[nH]2)(c2ccco2)N3)c1
InChIInChI=1S/C54H36N8O2/c1-5-15-36-31(11-1)21-22-35-29-42(60-50(35)36)48-46(40-27-32-12-2-6-16-37(32)58-40)47(41-28-33-13-3-7-17-38(33)59-41)49(39-18-9-23-55-39)52-51(48)61-54(44-20-10-26-63-44,53-56-24-25-57-53)62(52)45-30-34-14-4-8-19-43(34)64-45/h1-30,55,58-61H,(H,56,57)
InChIKeyXFSDPFWLHFORLG-UHFFFAOYSA-N
MW828.94 g/mol
LogP13.81
Rot. Bonds7

About 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole

2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole (PubChem CID 141373194) has the molecular formula C54H36N8O2 and a molecular weight of 828.94 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole.

Molecular Properties

Compound Name2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole
PubChem CID141373194
Molecular FormulaC54H36N8O2
Molecular Weight828.94 g/mol
Exact Mass828.30
IUPAC Name2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole
SMILESc1c[nH]c(-c2c(-c3cc4ccccc4[nH]3)c(-c3cc4ccccc4[nH]3)c(-c3cc4ccc5ccccc5c4[nH]3)c3c2N(c2cc4ccccc4o2)C(c2ncc[nH]2)(c2ccco2)N3)c1
InChIInChI=1S/C54H36N8O2/c1-5-15-36-31(11-1)21-22-35-29-42(60-50(35)36)48-46(40-27-32-12-2-6-16-37(32)58-40)47(41-28-33-13-3-7-17-38(33)59-41)49(39-18-9-23-55-39)52-51(48)61-54(44-20-10-26-63-44,53-56-24-25-57-53)62(52)45-30-34-14-4-8-19-43(34)64-45/h1-30,55,58-61H,(H,56,57)
InChIKeyXFSDPFWLHFORLG-UHFFFAOYSA-N
XLogP13.81
TPSA133.39 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.94
LogP ≤ 513.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Analyze 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole with MolForge

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Related Compounds

Velpatasvir
CID 67683363
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67681739
methyl N-[(1R)-2-[(2S)-2-[5-[6-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682380
methyl N-[(1R)-2-[(2S)-2-[17-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682413
methyl N-[(1R)-2-[(2S,4S)-2-[5-[6-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 67682880
2-Desmethyl-3-methylvelpatasvir
CID 86688348
methyl {(2S)-1-[(2S,5 S)-2-(9-{2-[(2S,4S)-1-{(2R)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
CID 86688381
(2R)-2-(diethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 88577755
methyl N-[(2S)-1-[(2S)-2-[5-[3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-[3-(methylcarbamoyl)phenyl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127049255
methyl N-[(2S)-1-[(2S)-2-[5-[6-[3-(dimethylcarbamoyl)phenyl]-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127049571
methyl N-[(2S)-1-[(2S)-2-[5-[6-(3-carbamoylphenyl)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127050117
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 155518262

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole?
The IUPAC name of 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole (CID 141373194) is 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole.
What is the SMILES notation for 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole?
The canonical SMILES for 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole is c1c[nH]c(-c2c(-c3cc4ccccc4[nH]3)c(-c3cc4ccccc4[nH]3)c(-c3cc4ccc5ccccc5c4[nH]3)c3c2N(c2cc4ccccc4o2)C(c2ncc[nH]2)(c2ccco2)N3)c1.
What is the InChIKey of 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole?
The InChIKey is XFSDPFWLHFORLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N8O2/c1-5-15-36-31(11-1)21-22-35-29-42(60-50(35)36)48-46(40-27-32-12-2-6-16-37(32)58-40)47(41-28-33-13-3-7-17-38(33)59-41)49(39-18-9-23-55-39)52-51(48)61-54(44-20-10-26-63-44,53-56-24-25-57-53)62(52)45-30-34-14-4-8-19-43(34)64-45/h1-30,55,58-61H,(H,56,57).
What are the key properties of 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole?
2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole has a molecular weight of 828.94 g/mol, XLogP of 13.81, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-2-yl)-2-(furan-2-yl)-2-(1H-imidazol-2-yl)-5,6-bis(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-3H-benzimidazol-4-yl]-1H-benzo[g]indole is sourced from PubChem (CID 141373194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).