2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol

C27H26N2O4S — CID 17238401

IUPAC2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol
SMILESCOc1cccc(C2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3C3C=CCC32)c1O
InChIInChI=1S/C27H26N2O4S/c1-33-25-11-5-9-21(27(25)30)26-20-8-4-7-19(20)22-16-18(12-13-23(22)28-26)34(31,32)29-15-14-17-6-2-3-10-24(17)29/h2-7,9-13,16,19-20,26,28,30H,8,14-15H2,1H3
InChIKeyBTXSYNVSALDCOG-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.98
Rot. Bonds4

About 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol

2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol (PubChem CID 17238401) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol.

Molecular Properties

Compound Name2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol
PubChem CID17238401
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol
SMILESCOc1cccc(C2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3C3C=CCC32)c1O
InChIInChI=1S/C27H26N2O4S/c1-33-25-11-5-9-21(27(25)30)26-20-8-4-7-19(20)22-16-18(12-13-23(22)28-26)34(31,32)29-15-14-17-6-2-3-10-24(17)29/h2-7,9-13,16,19-20,26,28,30H,8,14-15H2,1H3
InChIKeyBTXSYNVSALDCOG-UHFFFAOYSA-N
XLogP4.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2-ethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242693
4-(2,6-dichlorophenyl)-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243014
8-(2,3-dihydroindol-1-ylsulfonyl)-4-(2,4,6-trimethylphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17237911
4-anthracen-9-yl-8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17243661
4-(2-methoxyphenyl)-8-piperidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17242856
2-methoxy-6-(8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17238373
N-(4-ethoxyphenyl)-4-(2-hydroxy-3-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17238412
4-(2-chlorophenyl)-8-(4-methylpiperazin-1-yl)sulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239511
(3aR,4R,9bR)-4-(2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 7111385
(3aR,4R,9bR)-4-(2,3-dimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylate
CID 7111397
4-(2-chlorophenyl)-8-pyrrolidin-1-ylsulfonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17239503
8-(4-methylpiperidin-1-yl)sulfonyl-4-(3,4,5-trimethoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17236909

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?
The IUPAC name of 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol (CID 17238401) is 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol.
What is the SMILES notation for 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?
The canonical SMILES for 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol is COc1cccc(C2Nc3ccc(S(=O)(=O)N4CCc5ccccc54)cc3C3C=CCC32)c1O.
What is the InChIKey of 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?
The InChIKey is BTXSYNVSALDCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-33-25-11-5-9-21(27(25)30)26-20-8-4-7-19(20)22-16-18(12-13-23(22)28-26)34(31,32)29-15-14-17-6-2-3-10-24(17)29/h2-7,9-13,16,19-20,26,28,30H,8,14-15H2,1H3.
What are the key properties of 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol?
2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol has a molecular weight of 474.58 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,3-dihydroindol-1-ylsulfonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]-6-methoxyphenol is sourced from PubChem (CID 17238401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).