4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C26H22N2O — CID 17242496

IUPAC4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC1=CC2c3cc(Oc4ccccc4)ccc3NC(c3c[nH]c4ccccc34)C2C1
InChIInChI=1S/C26H22N2O/c1-2-7-17(8-3-1)29-18-13-14-25-22(15-18)19-10-6-11-21(19)26(28-25)23-16-27-24-12-5-4-9-20(23)24/h1-10,12-16,19,21,26-28H,11H2
InChIKeyHXFLWIBQMZVPIB-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.79
Rot. Bonds3

About 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17242496) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17242496
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESC1=CC2c3cc(Oc4ccccc4)ccc3NC(c3c[nH]c4ccccc34)C2C1
InChIInChI=1S/C26H22N2O/c1-2-7-17(8-3-1)29-18-13-14-25-22(15-18)19-10-6-11-21(19)26(28-25)23-16-27-24-12-5-4-9-20(23)24/h1-10,12-16,19,21,26-28H,11H2
InChIKeyHXFLWIBQMZVPIB-UHFFFAOYSA-N
XLogP6.79
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline with MolForge

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Related Compounds

4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxamide
CID 17242497
4-(8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17236421
8-(azepan-1-ylsulfonyl)-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242523
2-methoxy-6-(8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17238373
4-(1H-indol-3-yl)-N-(2-phenylethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17242484
4-naphthalen-1-yl-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239276
8-(4-benzhydrylpiperazin-1-yl)sulfonyl-4-(1H-indol-3-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242578
(3aS,4S,9bR)-8-methoxy-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 15205800
4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240134
4-(1H-indol-3-yl)-6-propan-2-yl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242594
4-(2-methylphenyl)-8-(2-phenoxyethoxy)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17241778
(3aS,4R,9bR)-4-(2-chlorophenyl)-8-methoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26097005

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17242496) is 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is C1=CC2c3cc(Oc4ccccc4)ccc3NC(c3c[nH]c4ccccc34)C2C1.
What is the InChIKey of 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is HXFLWIBQMZVPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-2-7-17(8-3-1)29-18-13-14-25-22(15-18)19-10-6-11-21(19)26(28-25)23-16-27-24-12-5-4-9-20(23)24/h1-10,12-16,19,21,26-28H,11H2.
What are the key properties of 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 378.48 g/mol, XLogP of 6.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-yl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17242496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).