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

C24H29N3O2 — CID 53326229

IUPAC(3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIInChI=1S/C24H29N3O2/c1-6-29-26-13-19-18(17-9-7-8-16-10-11-25-22(16)17)12-14(2)21-20(19)15(3)23(28)24(4,5)27-21/h7-13,15,23,25,27-28H,6H2,1-5H3/b26-13+/t15-,23+/m0/s1
InChIKeyRVNWJSHHOWQTNT-SYWQUHTRSA-N
MW391.52 g/mol
LogP5.18
Rot. Bonds4

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

(3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 53326229) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
PubChem CID53326229
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
SMILESCCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2
InChIInChI=1S/C24H29N3O2/c1-6-29-26-13-19-18(17-9-7-8-16-10-11-25-22(16)17)12-14(2)21-20(19)15(3)23(28)24(4,5)27-21/h7-13,15,23,25,27-28H,6H2,1-5H3/b26-13+/t15-,23+/m0/s1
InChIKeyRVNWJSHHOWQTNT-SYWQUHTRSA-N
XLogP5.18
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dihydroelymoclavine
CID 5274124
Fumigaclavine B
CID 21589072
(7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-10-yl) acetate
CID 12309935
(-)-Fumigaclavine B
CID 12309937
5-chloro-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 11631740
(3R,4S)-5,7-difluoro-6-(1H-indol-7-yl)-2,2,4-trimethyl-3,4-dihydro-1H-quinolin-3-ol
CID 51346823
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,5,8-pentamethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53322300
(3R,4S)-7-fluoro-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol
CID 53323657
US9682968, Example-4b (+)
CID 90468037
rac-5,7-difluoro-3-hydroxy-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-2,3-dihydroquinolin-4(1H)-one O-ethyl oxime
CID 136000568
2-[(E)-[5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-1,3-dihydroquinolin-4-ylidene]amino]oxy-2-methylpropan-1-ol
CID 136000656
5,7-difluoro-2,2-dimethyl-6-(3-methyl-1H-indol-7-yl)-2,3-dihydroquinolin-4(1H)-one O-isopropyl oxime
CID 136088946

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol (CID 53326229) is (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol is CCO/N=C/c1c(-c2cccc3cc[nH]c23)cc(C)c2c1[C@H](C)[C@@H](O)C(C)(C)N2.
What is the InChIKey of (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is RVNWJSHHOWQTNT-SYWQUHTRSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-6-29-26-13-19-18(17-9-7-8-16-10-11-25-22(16)17)12-14(2)21-20(19)15(3)23(28)24(4,5)27-21/h7-13,15,23,25,27-28H,6H2,1-5H3/b26-13+/t15-,23+/m0/s1.
What are the key properties of (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 391.52 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5-[(E)-ethoxyiminomethyl]-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 53326229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).