(4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol

C30H28ClFN2O — CID 70986195

IUPAC(4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(-c2cccc3c(C)c[nH]c23)c(C#Cc2cccc(Cl)c2F)c2c1NC(C)(C)C(O)[C@H]2C
InChIInChI=1S/C30H28ClFN2O/c1-16-14-23(22-10-7-9-20-17(2)15-33-28(20)22)21(13-12-19-8-6-11-24(31)26(19)32)25-18(3)29(35)30(4,5)34-27(16)25/h6-11,14-15,18,29,33-35H,1-5H3/t18-,29?/m0/s1
InChIKeyYDJWDFNXIGDEFK-STFFIMJZSA-N
MW487.02 g/mol
LogP7.31
Rot. Bonds1

About (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol

(4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 70986195) has the molecular formula C30H28ClFN2O and a molecular weight of 487.02 g/mol. Its IUPAC name is (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol
PubChem CID70986195
Molecular FormulaC30H28ClFN2O
Molecular Weight487.02 g/mol
Exact Mass486.19
IUPAC Name(4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(-c2cccc3c(C)c[nH]c23)c(C#Cc2cccc(Cl)c2F)c2c1NC(C)(C)C(O)[C@H]2C
InChIInChI=1S/C30H28ClFN2O/c1-16-14-23(22-10-7-9-20-17(2)15-33-28(20)22)21(13-12-19-8-6-11-24(31)26(19)32)25-18(3)29(35)30(4,5)34-27(16)25/h6-11,14-15,18,29,33-35H,1-5H3/t18-,29?/m0/s1
InChIKeyYDJWDFNXIGDEFK-STFFIMJZSA-N
XLogP7.31
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.02
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol (CID 70986195) is (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol is Cc1cc(-c2cccc3c(C)c[nH]c23)c(C#Cc2cccc(Cl)c2F)c2c1NC(C)(C)C(O)[C@H]2C.
What is the InChIKey of (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is YDJWDFNXIGDEFK-STFFIMJZSA-N. The full InChI is InChI=1S/C30H28ClFN2O/c1-16-14-23(22-10-7-9-20-17(2)15-33-28(20)22)21(13-12-19-8-6-11-24(31)26(19)32)25-18(3)29(35)30(4,5)34-27(16)25/h6-11,14-15,18,29,33-35H,1-5H3/t18-,29?/m0/s1.
What are the key properties of (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol?
(4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 487.02 g/mol, XLogP of 7.31, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[2-(3-chloro-2-fluorophenyl)ethynyl]-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 70986195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).