2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one

C48H34N6O2 — CID 157436973

IUPAC2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c[nH]c3ccccc23)=Nc2ccccc21.O=C1c2ccccc2NC1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H17N3O.C16H10N2O.C8H7N/c28-23-17-9-3-6-12-22(17)27-24(23,18-13-25-20-10-4-1-7-15(18)20)19-14-26-21-11-5-2-8-16(19)21;19-16-11-6-2-4-8-14(11)18-15(16)12-9-17-13-7-3-1-5-10(12)13;1-2-4-8-7(3-1)5-6-9-8/h1-14,25-27H;1-9,17H;1-6,9H
InChIKeyBRFKLVIYYNDPQD-UHFFFAOYSA-N
MW726.84 g/mol
LogP10.85
Rot. Bonds3

About 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one

2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one (PubChem CID 157436973) has the molecular formula C48H34N6O2 and a molecular weight of 726.84 g/mol. Its IUPAC name is 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one.

Molecular Properties

Compound Name2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one
PubChem CID157436973
Molecular FormulaC48H34N6O2
Molecular Weight726.84 g/mol
Exact Mass726.27
IUPAC Name2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one
SMILESO=C1C(c2c[nH]c3ccccc23)=Nc2ccccc21.O=C1c2ccccc2NC1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H17N3O.C16H10N2O.C8H7N/c28-23-17-9-3-6-12-22(17)27-24(23,18-13-25-20-10-4-1-7-15(18)20)19-14-26-21-11-5-2-8-16(19)21;19-16-11-6-2-4-8-14(11)18-15(16)12-9-17-13-7-3-1-5-10(12)13;1-2-4-8-7(3-1)5-6-9-8/h1-14,25-27H;1-9,17H;1-6,9H
InChIKeyBRFKLVIYYNDPQD-UHFFFAOYSA-N
XLogP10.85
TPSA121.69 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.84
LogP ≤ 510.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1H-indol-3-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 2176767
Di(1H-indol-3-yl)methanone
CID 12380289
1,2-bis(1H-indol-3-yl)ethane-1,2-dione
CID 636743
N-(1-adamantyl)-2-(1H-indol-3-yl)-2-oxo-acetamide
CID 364462
2-(1H-indol-3-yl)-2-oxo-N-(3-phenylpropyl)acetamide
CID 7117334
substance P (4-11), Pro(4)-Trp-(7,9,10)-Phe(11)-
CID 16131296
2-(1H-indol-3-yl)-2-oxo-N-(4-pyrrol-1-ylphenyl)acetamide
CID 44596890
(2S)-1-(1-methylindole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1-methylindole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768776
(2S)-1-(1H-indole-3-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(1H-indole-3-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 58768790
2-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 5196982
Indoxyl Red
CID 136240962
2,2-Bis(3'-indolyl)indoxyl
CID 10021609

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one?
The IUPAC name of 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one (CID 157436973) is 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one.
What is the SMILES notation for 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one?
The canonical SMILES for 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one is O=C1C(c2c[nH]c3ccccc23)=Nc2ccccc21.O=C1c2ccccc2NC1(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12.c1ccc2[nH]ccc2c1.
What is the InChIKey of 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one?
The InChIKey is BRFKLVIYYNDPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O.C16H10N2O.C8H7N/c28-23-17-9-3-6-12-22(17)27-24(23,18-13-25-20-10-4-1-7-15(18)20)19-14-26-21-11-5-2-8-16(19)21;19-16-11-6-2-4-8-14(11)18-15(16)12-9-17-13-7-3-1-5-10(12)13;1-2-4-8-7(3-1)5-6-9-8/h1-14,25-27H;1-9,17H;1-6,9H.
What are the key properties of 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one?
2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one has a molecular weight of 726.84 g/mol, XLogP of 10.85, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(1H-indol-3-yl)-1H-indol-3-one;1H-indole;2-(1H-indol-3-yl)indol-3-one is sourced from PubChem (CID 157436973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).