3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate

C69H57N9O6 — CID 159053583

IUPAC3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
SMILESCOC(=O)n1cc(-c2cn(C)cc2-c2c[nH]c3ccccc23)c2ccccc21.COC(=O)n1cc(-c2cn(C)cc2-c2cn(C(=O)OC)c3ccccc23)c2ccccc21.Cn1cc(-c2c[nH]c3ccccc23)c(-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H21N3O4.C23H19N3O2.C21H17N3/c1-26-12-18(20-14-27(24(29)31-2)22-10-6-4-8-16(20)22)19(13-26)21-15-28(25(30)32-3)23-11-7-5-9-17(21)23;1-25-12-18(17-11-24-21-9-5-3-7-15(17)21)19(13-25)20-14-26(23(27)28-2)22-10-6-4-8-16(20)22;1-24-12-18(16-10-22-20-8-4-2-6-14(16)20)19(13-24)17-11-23-21-9-5-3-7-15(17)21/h4-15H,1-3H3;3-14,24H,1-2H3;2-13,22-23H,1H3
InChIKeyJXOUGSLPYRXBHM-UHFFFAOYSA-N
MW1108.27 g/mol
LogP16.23
Rot. Bonds6

About 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate

3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate (PubChem CID 159053583) has the molecular formula C69H57N9O6 and a molecular weight of 1108.27 g/mol. Its IUPAC name is 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Name3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
PubChem CID159053583
Molecular FormulaC69H57N9O6
Molecular Weight1108.27 g/mol
Exact Mass1107.44
IUPAC Name3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate
SMILESCOC(=O)n1cc(-c2cn(C)cc2-c2c[nH]c3ccccc23)c2ccccc21.COC(=O)n1cc(-c2cn(C)cc2-c2cn(C(=O)OC)c3ccccc23)c2ccccc21.Cn1cc(-c2c[nH]c3ccccc23)c(-c2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H21N3O4.C23H19N3O2.C21H17N3/c1-26-12-18(20-14-27(24(29)31-2)22-10-6-4-8-16(20)22)19(13-26)21-15-28(25(30)32-3)23-11-7-5-9-17(21)23;1-25-12-18(17-11-24-21-9-5-3-7-15(17)21)19(13-25)20-14-26(23(27)28-2)22-10-6-4-8-16(20)22;1-24-12-18(16-10-22-20-8-4-2-6-14(16)20)19(13-24)17-11-23-21-9-5-3-7-15(17)21/h4-15H,1-3H3;3-14,24H,1-2H3;2-13,22-23H,1H3
InChIKeyJXOUGSLPYRXBHM-UHFFFAOYSA-N
XLogP16.23
TPSA155.85 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001108.27
LogP ≤ 516.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
The IUPAC name of 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate (CID 159053583) is 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate.
What is the SMILES notation for 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
The canonical SMILES for 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate is COC(=O)n1cc(-c2cn(C)cc2-c2c[nH]c3ccccc23)c2ccccc21.COC(=O)n1cc(-c2cn(C)cc2-c2cn(C(=O)OC)c3ccccc23)c2ccccc21.Cn1cc(-c2c[nH]c3ccccc23)c(-c2c[nH]c3ccccc23)c1.
What is the InChIKey of 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
The InChIKey is JXOUGSLPYRXBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4.C23H19N3O2.C21H17N3/c1-26-12-18(20-14-27(24(29)31-2)22-10-6-4-8-16(20)22)19(13-26)21-15-28(25(30)32-3)23-11-7-5-9-17(21)23;1-25-12-18(17-11-24-21-9-5-3-7-15(17)21)19(13-25)20-14-26(23(27)28-2)22-10-6-4-8-16(20)22;1-24-12-18(16-10-22-20-8-4-2-6-14(16)20)19(13-24)17-11-23-21-9-5-3-7-15(17)21/h4-15H,1-3H3;3-14,24H,1-2H3;2-13,22-23H,1H3.
What are the key properties of 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate?
3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate has a molecular weight of 1108.27 g/mol, XLogP of 16.23, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]-1H-indole;methyl 3-[4-(1H-indol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate;methyl 3-[4-(1-methoxycarbonylindol-3-yl)-1-methylpyrrol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 159053583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).