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

C29H30N2OS — CID 68952082

IUPAC(3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(C#Cc2c(-c3cccc4c(C)c[nH]c34)cc(C)c3c2[C@H](C)[C@@H](O)C(C)(C)N3)cs1
InChIInChI=1S/C29H30N2OS/c1-16-12-24(23-9-7-8-21-17(2)14-30-27(21)23)22(11-10-20-13-18(3)33-15-20)25-19(4)28(32)29(5,6)31-26(16)25/h7-9,12-15,19,28,30-32H,1-6H3/t19-,28+/m0/s1
InChIKeyZLUGGUXYVZIYHP-HMILPKGGSA-N
MW454.64 g/mol
LogP6.89
Rot. Bonds1

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

(3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 68952082) has the molecular formula C29H30N2OS and a molecular weight of 454.64 g/mol. Its IUPAC name is (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol
PubChem CID68952082
Molecular FormulaC29H30N2OS
Molecular Weight454.64 g/mol
Exact Mass454.21
IUPAC Name(3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(C#Cc2c(-c3cccc4c(C)c[nH]c34)cc(C)c3c2[C@H](C)[C@@H](O)C(C)(C)N3)cs1
InChIInChI=1S/C29H30N2OS/c1-16-12-24(23-9-7-8-21-17(2)14-30-27(21)23)22(11-10-20-13-18(3)33-15-20)25-19(4)28(32)29(5,6)31-26(16)25/h7-9,12-15,19,28,30-32H,1-6H3/t19-,28+/m0/s1
InChIKeyZLUGGUXYVZIYHP-HMILPKGGSA-N
XLogP6.89
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 56.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol (CID 68952082) is (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol is Cc1cc(C#Cc2c(-c3cccc4c(C)c[nH]c34)cc(C)c3c2[C@H](C)[C@@H](O)C(C)(C)N3)cs1.
What is the InChIKey of (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is ZLUGGUXYVZIYHP-HMILPKGGSA-N. The full InChI is InChI=1S/C29H30N2OS/c1-16-12-24(23-9-7-8-21-17(2)14-30-27(21)23)22(11-10-20-13-18(3)33-15-20)25-19(4)28(32)29(5,6)31-26(16)25/h7-9,12-15,19,28,30-32H,1-6H3/t19-,28+/m0/s1.
What are the key properties of (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 454.64 g/mol, XLogP of 6.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-2,2,4,8-tetramethyl-6-(3-methyl-1H-indol-7-yl)-5-[2-(5-methylthiophen-3-yl)ethynyl]-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 68952082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).