3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole

C20H22N2O3 — CID 45028888

IUPAC3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
SMILESCOc1cc(C2NN=C3c4ccccc4CCC32)cc(OC)c1OC
InChIInChI=1S/C20H22N2O3/c1-23-16-10-13(11-17(24-2)20(16)25-3)18-15-9-8-12-6-4-5-7-14(12)19(15)22-21-18/h4-7,10-11,15,18,21H,8-9H2,1-3H3
InChIKeyKDCVPSANUDCDLH-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.32
Rot. Bonds4

About 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole

3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole (PubChem CID 45028888) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole.

Molecular Properties

Compound Name3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
PubChem CID45028888
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole
SMILESCOc1cc(C2NN=C3c4ccccc4CCC32)cc(OC)c1OC
InChIInChI=1S/C20H22N2O3/c1-23-16-10-13(11-17(24-2)20(16)25-3)18-15-9-8-12-6-4-5-7-14(12)19(15)22-21-18/h4-7,10-11,15,18,21H,8-9H2,1-3H3
InChIKeyKDCVPSANUDCDLH-UHFFFAOYSA-N
XLogP3.32
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole?
The IUPAC name of 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole (CID 45028888) is 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole.
What is the SMILES notation for 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole?
The canonical SMILES for 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole is COc1cc(C2NN=C3c4ccccc4CCC32)cc(OC)c1OC.
What is the InChIKey of 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole?
The InChIKey is KDCVPSANUDCDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-23-16-10-13(11-17(24-2)20(16)25-3)18-15-9-8-12-6-4-5-7-14(12)19(15)22-21-18/h4-7,10-11,15,18,21H,8-9H2,1-3H3.
What are the key properties of 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole?
3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole has a molecular weight of 338.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethoxyphenyl)-3,3a,4,5-tetrahydro-2H-benzo[g]indazole is sourced from PubChem (CID 45028888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).