2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole

C24H21NO4 — CID 141252614

IUPAC2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole
SMILESCOc1[nH]c2c(cc(OC)c3c2ccc2c4ccccc4cc(OC)c23)c1OC
InChIInChI=1S/C24H21NO4/c1-26-18-11-13-7-5-6-8-14(13)15-9-10-16-21(20(15)18)19(27-2)12-17-22(16)25-24(29-4)23(17)28-3/h5-12,25H,1-4H3
InChIKeyXAUVCIXTVDYCSD-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.66
Rot. Bonds4

About 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole

2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole (PubChem CID 141252614) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole.

Molecular Properties

Compound Name2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole
PubChem CID141252614
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Name2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole
SMILESCOc1[nH]c2c(cc(OC)c3c2ccc2c4ccccc4cc(OC)c23)c1OC
InChIInChI=1S/C24H21NO4/c1-26-18-11-13-7-5-6-8-14(13)15-9-10-16-21(20(15)18)19(27-2)12-17-22(16)25-24(29-4)23(17)28-3/h5-12,25H,1-4H3
InChIKeyXAUVCIXTVDYCSD-UHFFFAOYSA-N
XLogP5.66
TPSA52.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole?
The IUPAC name of 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole (CID 141252614) is 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole.
What is the SMILES notation for 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole?
The canonical SMILES for 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole is COc1[nH]c2c(cc(OC)c3c2ccc2c4ccccc4cc(OC)c23)c1OC.
What is the InChIKey of 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole?
The InChIKey is XAUVCIXTVDYCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-26-18-11-13-7-5-6-8-14(13)15-9-10-16-21(20(15)18)19(27-2)12-17-22(16)25-24(29-4)23(17)28-3/h5-12,25H,1-4H3.
What are the key properties of 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole?
2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole has a molecular weight of 387.44 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetramethoxy-1H-phenanthro[1,2-g]indole is sourced from PubChem (CID 141252614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).