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

C31H32N2O — CID 70986524

IUPAC(4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1ccc(C#Cc2c(-c3cccc4c(C)c[nH]c34)cc(C)c3c2[C@H](C)C(O)C(C)(C)N3)cc1
InChIInChI=1S/C31H32N2O/c1-18-10-12-22(13-11-18)14-15-24-26(25-9-7-8-23-20(3)17-32-29(23)25)16-19(2)28-27(24)21(4)30(34)31(5,6)33-28/h7-13,16-17,21,30,32-34H,1-6H3/t21-,30?/m0/s1
InChIKeyBYVHWICZTRHJGM-UHWFRNQFSA-N
MW448.61 g/mol
LogP6.83
Rot. Bonds1

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

(4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 70986524) has the molecular formula C31H32N2O and a molecular weight of 448.61 g/mol. Its IUPAC name is (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol
PubChem CID70986524
Molecular FormulaC31H32N2O
Molecular Weight448.61 g/mol
Exact Mass448.25
IUPAC Name(4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1ccc(C#Cc2c(-c3cccc4c(C)c[nH]c34)cc(C)c3c2[C@H](C)C(O)C(C)(C)N3)cc1
InChIInChI=1S/C31H32N2O/c1-18-10-12-22(13-11-18)14-15-24-26(25-9-7-8-23-20(3)17-32-29(23)25)16-19(2)28-27(24)21(4)30(34)31(5,6)33-28/h7-13,16-17,21,30,32-34H,1-6H3/t21-,30?/m0/s1
InChIKeyBYVHWICZTRHJGM-UHWFRNQFSA-N
XLogP6.83
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol (CID 70986524) is (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol is Cc1ccc(C#Cc2c(-c3cccc4c(C)c[nH]c34)cc(C)c3c2[C@H](C)C(O)C(C)(C)N3)cc1.
What is the InChIKey of (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is BYVHWICZTRHJGM-UHWFRNQFSA-N. The full InChI is InChI=1S/C31H32N2O/c1-18-10-12-22(13-11-18)14-15-24-26(25-9-7-8-23-20(3)17-32-29(23)25)16-19(2)28-27(24)21(4)30(34)31(5,6)33-28/h7-13,16-17,21,30,32-34H,1-6H3/t21-,30?/m0/s1.
What are the key properties of (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
(4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 448.61 g/mol, XLogP of 6.83, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(4-methylphenyl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 70986524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).