(2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one

C34H20N4O3 — CID 135497157

IUPAC(2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one
SMILESCC(=O)N1/C(=C2\N=c3ccccc3=C2c2c(C3=Nc4ccccc4C3=O)[nH]c3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C34H20N4O3/c1-18(39)38-26-17-9-5-13-22(26)34(41)32(38)30-28(20-11-3-7-15-24(20)36-30)27-19-10-2-6-14-23(19)35-29(27)31-33(40)21-12-4-8-16-25(21)37-31/h2-17,35H,1H3/b32-30-
InChIKeyJOHUUDIFIYMXHW-GCUVURNUSA-N
MW532.56 g/mol
LogP4.78
Rot. Bonds2

About (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one

(2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one (PubChem CID 135497157) has the molecular formula C34H20N4O3 and a molecular weight of 532.56 g/mol. Its IUPAC name is (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one.

Molecular Properties

Compound Name(2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one
PubChem CID135497157
Molecular FormulaC34H20N4O3
Molecular Weight532.56 g/mol
Exact Mass532.15
IUPAC Name(2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one
SMILESCC(=O)N1/C(=C2\N=c3ccccc3=C2c2c(C3=Nc4ccccc4C3=O)[nH]c3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C34H20N4O3/c1-18(39)38-26-17-9-5-13-22(26)34(41)32(38)30-28(20-11-3-7-15-24(20)36-30)27-19-10-2-6-14-23(19)35-29(27)31-33(40)21-12-4-8-16-25(21)37-31/h2-17,35H,1H3/b32-30-
InChIKeyJOHUUDIFIYMXHW-GCUVURNUSA-N
XLogP4.78
TPSA94.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.56
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one?
The IUPAC name of (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one (CID 135497157) is (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one.
What is the SMILES notation for (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one?
The canonical SMILES for (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one is CC(=O)N1/C(=C2\N=c3ccccc3=C2c2c(C3=Nc4ccccc4C3=O)[nH]c3ccccc23)C(=O)c2ccccc21.
What is the InChIKey of (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one?
The InChIKey is JOHUUDIFIYMXHW-GCUVURNUSA-N. The full InChI is InChI=1S/C34H20N4O3/c1-18(39)38-26-17-9-5-13-22(26)34(41)32(38)30-28(20-11-3-7-15-24(20)36-30)27-19-10-2-6-14-23(19)35-29(27)31-33(40)21-12-4-8-16-25(21)37-31/h2-17,35H,1H3/b32-30-.
What are the key properties of (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one?
(2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one has a molecular weight of 532.56 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-acetyl-2-[3-[2-(3-oxoindol-2-yl)-1H-indol-3-yl]indol-2-ylidene]indol-3-one is sourced from PubChem (CID 135497157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).