(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile

C22H23N3O — CID 53322303

IUPAC(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile
SMILESCc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C22H23N3O/c1-12-10-16(15-7-5-6-14-8-9-24-20(14)15)17(11-23)18-13(2)21(26)22(3,4)25-19(12)18/h5-10,13,21,24-26H,1-4H3/t13-,21+/m0/s1
InChIKeyWHYJKLKNLKBEKQ-YEJXKQKISA-N
MW345.45 g/mol
LogP4.68
Rot. Bonds1

About (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile

(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile (PubChem CID 53322303) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile
PubChem CID53322303
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile
SMILESCc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C22H23N3O/c1-12-10-16(15-7-5-6-14-8-9-24-20(14)15)17(11-23)18-13(2)21(26)22(3,4)25-19(12)18/h5-10,13,21,24-26H,1-4H3/t13-,21+/m0/s1
InChIKeyWHYJKLKNLKBEKQ-YEJXKQKISA-N
XLogP4.68
TPSA71.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile?
The IUPAC name of (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile (CID 53322303) is (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile.
What is the SMILES notation for (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile?
The canonical SMILES for (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile is Cc1cc(-c2cccc3cc[nH]c23)c(C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C.
What is the InChIKey of (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile?
The InChIKey is WHYJKLKNLKBEKQ-YEJXKQKISA-N. The full InChI is InChI=1S/C22H23N3O/c1-12-10-16(15-7-5-6-14-8-9-24-20(14)15)17(11-23)18-13(2)21(26)22(3,4)25-19(12)18/h5-10,13,21,24-26H,1-4H3/t13-,21+/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile?
(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 4.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile is sourced from PubChem (CID 53322303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).