2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol

C22H26N2O — CID 2738087

IUPAC2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
SMILESCC(C)c1ccc(C2C3CCc4ccccc4C3=NN2CCO)cc1
InChIInChI=1S/C22H26N2O/c1-15(2)16-7-9-18(10-8-16)22-20-12-11-17-5-3-4-6-19(17)21(20)23-24(22)13-14-25/h3-10,15,20,22,25H,11-14H2,1-2H3
InChIKeyOVCZOLKPFIIYMW-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.13
Rot. Bonds4

About 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol

2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol (PubChem CID 2738087) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
PubChem CID2738087
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol
SMILESCC(C)c1ccc(C2C3CCc4ccccc4C3=NN2CCO)cc1
InChIInChI=1S/C22H26N2O/c1-15(2)16-7-9-18(10-8-16)22-20-12-11-17-5-3-4-6-19(17)21(20)23-24(22)13-14-25/h3-10,15,20,22,25H,11-14H2,1-2H3
InChIKeyOVCZOLKPFIIYMW-UHFFFAOYSA-N
XLogP4.13
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol?
The IUPAC name of 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol (CID 2738087) is 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol.
What is the SMILES notation for 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol?
The canonical SMILES for 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol is CC(C)c1ccc(C2C3CCc4ccccc4C3=NN2CCO)cc1.
What is the InChIKey of 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol?
The InChIKey is OVCZOLKPFIIYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-15(2)16-7-9-18(10-8-16)22-20-12-11-17-5-3-4-6-19(17)21(20)23-24(22)13-14-25/h3-10,15,20,22,25H,11-14H2,1-2H3.
What are the key properties of 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol?
2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol has a molecular weight of 334.46 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]ethanol is sourced from PubChem (CID 2738087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).