1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione

C34H24N4O8 — CID 139193733

IUPAC1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione
SMILESCc1cn(C(=O)C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12.Cc1cn(C(=O)C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/2C17H12N2O4/c2*1-11-10-18(15-5-3-2-4-14(11)15)17(21)16(20)12-6-8-13(9-7-12)19(22)23/h2*2-10H,1H3
InChIKeyOWRRNYCUMFEXQV-UHFFFAOYSA-N
MW616.59 g/mol
LogP6.76
Rot. Bonds6

About 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione

1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione (PubChem CID 139193733) has the molecular formula C34H24N4O8 and a molecular weight of 616.59 g/mol. Its IUPAC name is 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione
PubChem CID139193733
Molecular FormulaC34H24N4O8
Molecular Weight616.59 g/mol
Exact Mass616.16
IUPAC Name1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione
SMILESCc1cn(C(=O)C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12.Cc1cn(C(=O)C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/2C17H12N2O4/c2*1-11-10-18(15-5-3-2-4-14(11)15)17(21)16(20)12-6-8-13(9-7-12)19(22)23/h2*2-10H,1H3
InChIKeyOWRRNYCUMFEXQV-UHFFFAOYSA-N
XLogP6.76
TPSA164.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.59
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
The IUPAC name of 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione (CID 139193733) is 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
The canonical SMILES for 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione is Cc1cn(C(=O)C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12.Cc1cn(C(=O)C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
The InChIKey is OWRRNYCUMFEXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N2O4/c2*1-11-10-18(15-5-3-2-4-14(11)15)17(21)16(20)12-6-8-13(9-7-12)19(22)23/h2*2-10H,1H3.
What are the key properties of 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione?
1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione has a molecular weight of 616.59 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylindol-1-yl)-2-(4-nitrophenyl)ethane-1,2-dione is sourced from PubChem (CID 139193733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).