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

C29H31N3O2 — CID 53320972

IUPAC(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C29H31N3O2/c1-18-15-23(22-12-8-11-21-13-14-30-27(21)22)24(16-31-34-17-20-9-6-5-7-10-20)25-19(2)28(33)29(3,4)32-26(18)25/h5-16,19,28,30,32-33H,17H2,1-4H3/b31-16+/t19-,28+/m0/s1
InChIKeyYENJQTUDPVMEAA-CJJDCIQDSA-N
MW453.59 g/mol
LogP6.36
Rot. Bonds5

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

(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol (PubChem CID 53320972) has the molecular formula C29H31N3O2 and a molecular weight of 453.59 g/mol. Its IUPAC name is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-phenylmethoxyiminomethyl]-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)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol
PubChem CID53320972
Molecular FormulaC29H31N3O2
Molecular Weight453.59 g/mol
Exact Mass453.24
IUPAC Name(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol
SMILESCc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)c2c1NC(C)(C)[C@H](O)[C@H]2C
InChIInChI=1S/C29H31N3O2/c1-18-15-23(22-12-8-11-21-13-14-30-27(21)22)24(16-31-34-17-20-9-6-5-7-10-20)25-19(2)28(33)29(3,4)32-26(18)25/h5-16,19,28,30,32-33H,17H2,1-4H3/b31-16+/t19-,28+/m0/s1
InChIKeyYENJQTUDPVMEAA-CJJDCIQDSA-N
XLogP6.36
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 56.36
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)-phenylmethoxyiminomethyl]-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)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol (CID 53320972) is (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-phenylmethoxyiminomethyl]-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)-phenylmethoxyiminomethyl]-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)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol is Cc1cc(-c2cccc3cc[nH]c23)c(/C=N/OCc2ccccc2)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)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol?
The InChIKey is YENJQTUDPVMEAA-CJJDCIQDSA-N. The full InChI is InChI=1S/C29H31N3O2/c1-18-15-23(22-12-8-11-21-13-14-30-27(21)22)24(16-31-34-17-20-9-6-5-7-10-20)25-19(2)28(33)29(3,4)32-26(18)25/h5-16,19,28,30,32-33H,17H2,1-4H3/b31-16+/t19-,28+/m0/s1.
What are the key properties of (3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol?
(3R,4S)-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-5-[(E)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol has a molecular weight of 453.59 g/mol, XLogP of 6.36, 5 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)-phenylmethoxyiminomethyl]-3,4-dihydro-1H-quinolin-3-ol is sourced from PubChem (CID 53320972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).