[6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

C25H22N2O7 — CID 45269594

IUPAC[6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(-c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C25H22N2O7/c1-31-18-9-10-19-20(24(28)15-11-22(32-2)25(34-4)23(12-15)33-3)14-26(21(19)13-18)16-5-7-17(8-6-16)27(29)30/h5-14H,1-4H3
InChIKeyKORHSVLODADIEU-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.80
Rot. Bonds8

About [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone

[6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 45269594) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID45269594
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name[6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(-c3ccc([N+](=O)[O-])cc3)c2c1
InChIInChI=1S/C25H22N2O7/c1-31-18-9-10-19-20(24(28)15-11-22(32-2)25(34-4)23(12-15)33-3)14-26(21(19)13-18)16-5-7-17(8-6-16)27(29)30/h5-14H,1-4H3
InChIKeyKORHSVLODADIEU-UHFFFAOYSA-N
XLogP4.80
TPSA102.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 45269594) is [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(-c3ccc([N+](=O)[O-])cc3)c2c1.
What is the InChIKey of [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is KORHSVLODADIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-31-18-9-10-19-20(24(28)15-11-22(32-2)25(34-4)23(12-15)33-3)14-26(21(19)13-18)16-5-7-17(8-6-16)27(29)30/h5-14H,1-4H3.
What are the key properties of [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone?
[6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 462.46 g/mol, XLogP of 4.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-1-(4-nitrophenyl)indol-3-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 45269594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).