4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline

C33H32N2O4S — CID 71470825

IUPAC4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2CCc1ccccc1
InChIInChI=1S/C26H24N2O.C7H8O3S/c1-19-23-15-17-28(16-14-20-8-4-2-5-9-20)26(23)24-18-22(12-13-25(24)27-19)29-21-10-6-3-7-11-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,18H,14-17H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyYYMPXXDNORZEPR-UHFFFAOYSA-N
MW552.70 g/mol
LogP7.18
Rot. Bonds6

About 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline

4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline (PubChem CID 71470825) has the molecular formula C33H32N2O4S and a molecular weight of 552.70 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline
PubChem CID71470825
Molecular FormulaC33H32N2O4S
Molecular Weight552.70 g/mol
Exact Mass552.21
IUPAC Name4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2CCc1ccccc1
InChIInChI=1S/C26H24N2O.C7H8O3S/c1-19-23-15-17-28(16-14-20-8-4-2-5-9-20)26(23)24-18-22(12-13-25(24)27-19)29-21-10-6-3-7-11-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,18H,14-17H2,1H3;2-5H,1H3,(H,8,9,10)
InChIKeyYYMPXXDNORZEPR-UHFFFAOYSA-N
XLogP7.18
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.70
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;sulfuric acid
CID 70983110
4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride
CID 66729535
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline;hydrochloride
CID 141342422
2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 173012724
1-(2,3-dihydro-1H-inden-2-yl)-4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinoline
CID 16727366
N,N-dimethyl-2-[4-(4-methyl-8-phenoxy-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]ethanamine;hydrochloride
CID 68945388
4-methyl-8-phenoxy-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-2,3-dihydropyrrolo[3,2-c]quinoline
CID 141342427
4-[5-methyl-2-(4-methyl-2-phenoxyphenyl)phenoxy]benzenesulfonic acid
CID 164811242
4-methylbenzenesulfonic acid;methyl 3-(6-phenylmethoxy-2,3-dihydroindol-1-yl)propanoate
CID 130247124
benzene;4-methylbenzenesulfonic acid
CID 22637252
1-[4-(8-methoxy-4-methyl-2,3-dihydropyrrolo[3,2-c]quinolin-1-yl)phenoxy]-N-phenoxymethanamine
CID 142711305
(2,3-dimethyl-6-phenoxyquinolin-4-yl) acetate
CID 58956897

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline?
The IUPAC name of 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline (CID 71470825) is 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline.
What is the SMILES notation for 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline?
The canonical SMILES for 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline is Cc1ccc(S(=O)(=O)O)cc1.Cc1nc2ccc(Oc3ccccc3)cc2c2c1CCN2CCc1ccccc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline?
The InChIKey is YYMPXXDNORZEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O.C7H8O3S/c1-19-23-15-17-28(16-14-20-8-4-2-5-9-20)26(23)24-18-22(12-13-25(24)27-19)29-21-10-6-3-7-11-21;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,18H,14-17H2,1H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline?
4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline has a molecular weight of 552.70 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;4-methyl-8-phenoxy-1-(2-phenylethyl)-2,3-dihydropyrrolo[3,2-c]quinoline is sourced from PubChem (CID 71470825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).