(E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile

C24H25N3O — CID 53319665

IUPAC(E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile
SMILESCc1cc(-c2cccc3cc[nH]c23)c(/C=C/C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C24H25N3O/c1-14-13-19(18-8-5-7-16-10-12-26-22(16)18)17(9-6-11-25)20-15(2)23(28)24(3,4)27-21(14)20/h5-10,12-13,15,23,26-28H,1-4H3/b9-6+/t15-,23+/m0/s1
InChIKeyFEMGRFJEGDQZBL-XQTZDJHXSA-N
MW371.48 g/mol
LogP5.35
Rot. Bonds2

About (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile

(E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile (PubChem CID 53319665) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile
PubChem CID53319665
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name(E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile
SMILESCc1cc(-c2cccc3cc[nH]c23)c(/C=C/C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C24H25N3O/c1-14-13-19(18-8-5-7-16-10-12-26-22(16)18)17(9-6-11-25)20-15(2)23(28)24(3,4)27-21(14)20/h5-10,12-13,15,23,26-28H,1-4H3/b9-6+/t15-,23+/m0/s1
InChIKeyFEMGRFJEGDQZBL-XQTZDJHXSA-N
XLogP5.35
TPSA71.84 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile?
The IUPAC name of (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile (CID 53319665) is (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile is Cc1cc(-c2cccc3cc[nH]c23)c(/C=C/C#N)c2c1NC(C)(C)[C@H](O)[C@H]2C.
What is the InChIKey of (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile?
The InChIKey is FEMGRFJEGDQZBL-XQTZDJHXSA-N. The full InChI is InChI=1S/C24H25N3O/c1-14-13-19(18-8-5-7-16-10-12-26-22(16)18)17(9-6-11-25)20-15(2)23(28)24(3,4)27-21(14)20/h5-10,12-13,15,23,26-28H,1-4H3/b9-6+/t15-,23+/m0/s1.
What are the key properties of (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile?
(E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile has a molecular weight of 371.48 g/mol, XLogP of 5.35, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-5-yl]prop-2-enenitrile is sourced from PubChem (CID 53319665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).