3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole

C25H21N3O3 — CID 134948862

IUPAC3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole
SMILESCOc1ccc2[nH]cc([C@@H](c3ccccc3[N+](=O)[O-])c3cn(C)c4ccccc34)c2c1
InChIInChI=1S/C25H21N3O3/c1-27-15-21(17-7-3-5-9-23(17)27)25(18-8-4-6-10-24(18)28(29)30)20-14-26-22-12-11-16(31-2)13-19(20)22/h3-15,25-26H,1-2H3/t25-/m1/s1
InChIKeyWFWLLILUGQNVRM-RUZDIDTESA-N
MW411.46 g/mol
LogP5.76
Rot. Bonds5

About 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole

3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole (PubChem CID 134948862) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole.

Molecular Properties

Compound Name3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole
PubChem CID134948862
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole
SMILESCOc1ccc2[nH]cc([C@@H](c3ccccc3[N+](=O)[O-])c3cn(C)c4ccccc34)c2c1
InChIInChI=1S/C25H21N3O3/c1-27-15-21(17-7-3-5-9-23(17)27)25(18-8-4-6-10-24(18)28(29)30)20-14-26-22-12-11-16(31-2)13-19(20)22/h3-15,25-26H,1-2H3/t25-/m1/s1
InChIKeyWFWLLILUGQNVRM-RUZDIDTESA-N
XLogP5.76
TPSA73.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole?
The IUPAC name of 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole (CID 134948862) is 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole.
What is the SMILES notation for 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole?
The canonical SMILES for 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole is COc1ccc2[nH]cc([C@@H](c3ccccc3[N+](=O)[O-])c3cn(C)c4ccccc34)c2c1.
What is the InChIKey of 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole?
The InChIKey is WFWLLILUGQNVRM-RUZDIDTESA-N. The full InChI is InChI=1S/C25H21N3O3/c1-27-15-21(17-7-3-5-9-23(17)27)25(18-8-4-6-10-24(18)28(29)30)20-14-26-22-12-11-16(31-2)13-19(20)22/h3-15,25-26H,1-2H3/t25-/m1/s1.
What are the key properties of 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole?
3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole has a molecular weight of 411.46 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(5-methoxy-1H-indol-3-yl)-(2-nitrophenyl)methyl]-1-methylindole is sourced from PubChem (CID 134948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).