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

C26H33N3O2 — CID 53320971

IUPAC(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C26H33N3O2/c1-15-13-19(18-10-8-9-17-11-12-27-23(17)18)20(14-28-31-25(3,4)5)21-16(2)24(30)26(6,7)29-22(15)21/h8-14,16,24,27,29-30H,1-7H3/b28-14+/t16-,24+/m0/s1
InChIKeyKYVMBWDMSYIENK-HXVXYLRZSA-N
MW419.57 g/mol
LogP5.96
Rot. Bonds3

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

(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 53320971) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol.

Molecular Properties

Compound Name(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol
PubChem CID53320971
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C26H33N3O2/c1-15-13-19(18-10-8-9-17-11-12-27-23(17)18)20(14-28-31-25(3,4)5)21-16(2)24(30)26(6,7)29-22(15)21/h8-14,16,24,27,29-30H,1-7H3/b28-14+/t16-,24+/m0/s1
InChIKeyKYVMBWDMSYIENK-HXVXYLRZSA-N
XLogP5.96
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol?
The IUPAC name of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol (CID 53320971) is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol.
What is the SMILES notation for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol?
The canonical SMILES for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol is Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OC(C)(C)C)c2c1NC(C)(C)[C@H](O)[C@H]2C.
What is the InChIKey of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is KYVMBWDMSYIENK-HXVXYLRZSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-15-13-19(18-10-8-9-17-11-12-27-23(17)18)20(14-28-31-25(3,4)5)21-16(2)24(30)26(6,7)29-22(15)21/h8-14,16,24,27,29-30H,1-7H3/b28-14+/t16-,24+/m0/s1.
What are the key properties of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 419.57 g/mol, XLogP of 5.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 53320971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).