3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole

C25H21IN2O2 — CID 71518434

IUPAC3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole
SMILESCOc1ccc(-c2c3c(nn2-c2ccc(I)cc2)-c2ccccc2CC3)cc1OC
InChIInChI=1S/C25H21IN2O2/c1-29-22-14-8-17(15-23(22)30-2)25-21-13-7-16-5-3-4-6-20(16)24(21)27-28(25)19-11-9-18(26)10-12-19/h3-6,8-12,14-15H,7,13H2,1-2H3
InChIKeyQQPVDCXJRZZBQL-UHFFFAOYSA-N
MW508.36 g/mol
LogP5.93
Rot. Bonds4

About 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole

3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole (PubChem CID 71518434) has the molecular formula C25H21IN2O2 and a molecular weight of 508.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole
PubChem CID71518434
Molecular FormulaC25H21IN2O2
Molecular Weight508.36 g/mol
Exact Mass508.06
IUPAC Name3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole
SMILESCOc1ccc(-c2c3c(nn2-c2ccc(I)cc2)-c2ccccc2CC3)cc1OC
InChIInChI=1S/C25H21IN2O2/c1-29-22-14-8-17(15-23(22)30-2)25-21-13-7-16-5-3-4-6-20(16)24(21)27-28(25)19-11-9-18(26)10-12-19/h3-6,8-12,14-15H,7,13H2,1-2H3
InChIKeyQQPVDCXJRZZBQL-UHFFFAOYSA-N
XLogP5.93
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.36
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-2-methoxyphenyl)-1-(4-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3249859
methyl 3-(4-hydroxyphenyl)-4,5-dihydrobenzo[g]indazole-2-carboxylate
CID 136854413
1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole
CID 24800556
5-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-1,2-dihydro-3-benzazepine
CID 101417678
1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4532137
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
15-(4-chlorophenyl)-11-(4-methoxyphenyl)-13-methyl-14,15,17-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12(16),13-heptaene
CID 102159421
4-(3,4-dimethoxyphenyl)-1-phenylpyrazol-5-amine
CID 767167
3-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3887589
2-methoxy-4-(3,4,5-trimethoxyphenyl)-5,6-dihydrobenzo[h]quinoline-3-carbonitrile
CID 2826301
5-chloro-3-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3,4-dimethoxyphenyl)-1-phenylpyrazin-2-one
CID 11841530
5-amino-3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 132547191

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole (CID 71518434) is 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole is COc1ccc(-c2c3c(nn2-c2ccc(I)cc2)-c2ccccc2CC3)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole?
The InChIKey is QQPVDCXJRZZBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21IN2O2/c1-29-22-14-8-17(15-23(22)30-2)25-21-13-7-16-5-3-4-6-20(16)24(21)27-28(25)19-11-9-18(26)10-12-19/h3-6,8-12,14-15H,7,13H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole?
3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole has a molecular weight of 508.36 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole is sourced from PubChem (CID 71518434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).