8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole

C26H31N3O2 — CID 24784564

IUPAC8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole
SMILESCOc1ccc2c(c1)-c1c(c(C)nn1-c1ccc(OCCCN3CCCC3)cc1)CC2
InChIInChI=1S/C26H31N3O2/c1-19-24-13-7-20-6-10-23(30-2)18-25(20)26(24)29(27-19)21-8-11-22(12-9-21)31-17-5-16-28-14-3-4-15-28/h6,8-12,18H,3-5,7,13-17H2,1-2H3
InChIKeyBYPQAODLECYMOQ-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.82
Rot. Bonds7

About 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole

8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole (PubChem CID 24784564) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole.

Molecular Properties

Compound Name8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole
PubChem CID24784564
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole
SMILESCOc1ccc2c(c1)-c1c(c(C)nn1-c1ccc(OCCCN3CCCC3)cc1)CC2
InChIInChI=1S/C26H31N3O2/c1-19-24-13-7-20-6-10-23(30-2)18-25(20)26(24)29(27-19)21-8-11-22(12-9-21)31-17-5-16-28-14-3-4-15-28/h6,8-12,18H,3-5,7,13-17H2,1-2H3
InChIKeyBYPQAODLECYMOQ-UHFFFAOYSA-N
XLogP4.82
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-[1,3-bis(4-methoxyphenyl)pyrazol-5-yl]phenoxy]propyl]piperidine
CID 138740460
5-tert-butyl-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24785564
5-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 67198599
3-methyl-5-(propan-2-yloxymethyl)-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24784817
1-[3-[(8-methylidene-6,7-dihydro-5H-naphthalen-2-yl)oxy]propyl]piperidine
CID 142171774
6-methoxy-1'-[4-(3-piperidin-1-ylpropoxy)phenyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 66783820
5-(cyclopentyloxymethyl)-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrazole
CID 24784815
1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
[2-methoxy-9-(4-methoxyphenyl)-5,6-dihydroindolo[2,1-a]isoquinolin-12-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 139932228
1-[(2E)-2-(6-methoxy-2,3-dihydroinden-1-ylidene)ethyl]pyrrolidine
CID 176832104
2,5-dimethyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]indole
CID 16659553

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole?
The IUPAC name of 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole (CID 24784564) is 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole.
What is the SMILES notation for 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole?
The canonical SMILES for 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole is COc1ccc2c(c1)-c1c(c(C)nn1-c1ccc(OCCCN3CCCC3)cc1)CC2.
What is the InChIKey of 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole?
The InChIKey is BYPQAODLECYMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-19-24-13-7-20-6-10-23(30-2)18-25(20)26(24)29(27-19)21-8-11-22(12-9-21)31-17-5-16-28-14-3-4-15-28/h6,8-12,18H,3-5,7,13-17H2,1-2H3.
What are the key properties of 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole?
8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole has a molecular weight of 417.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-methyl-1-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-4,5-dihydrobenzo[g]indazole is sourced from PubChem (CID 24784564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).