(1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

C21H23NO — CID 127045023

IUPAC(1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCCc1ccc([C@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)cc1
InChIInChI=1S/C21H23NO/c1-4-16-9-11-17(12-10-16)21-20-15(3)18-7-5-6-8-19(18)22(20)13-14(2)23-21/h5-12,14,21H,4,13H2,1-3H3/t14-,21+/m0/s1
InChIKeyNQBFMXPJCLOVRR-LHSJRXKWSA-N
MW305.42 g/mol
LogP5.02
Rot. Bonds2

About (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

(1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (PubChem CID 127045023) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.

Molecular Properties

Compound Name(1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
PubChem CID127045023
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCCc1ccc([C@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)cc1
InChIInChI=1S/C21H23NO/c1-4-16-9-11-17(12-10-16)21-20-15(3)18-7-5-6-8-19(18)22(20)13-14(2)23-21/h5-12,14,21H,4,13H2,1-3H3/t14-,21+/m0/s1
InChIKeyNQBFMXPJCLOVRR-LHSJRXKWSA-N
XLogP5.02
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole with MolForge

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Related Compounds

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N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;hydrochloride
CID 66986402
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2-((benzyloxy)methyl)-1-methyl-5-nitro-3-phenyl-1H-indole
CID 71148622
Lexanopadol
CID 24798598
[1-(methoxymethyl)-1H-indol-2-yl](phenyl)methanol
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8-Methyl-2-(1-methylindol-3-yl)-1-oxa-3,8-diazaspiro[4.5]dec-2-ene
CID 15176150
(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70690752
2-((2-methoxyethoxy)methyl)-1-methyl-5-nitro-3-phenyl-1H-indole
CID 71148620
N,N-dimethyl-N-{4-phenyl-2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrano[3,4-b]indol]-4-yl}-amine
CID 10406239

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The IUPAC name of (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (CID 127045023) is (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.
What is the SMILES notation for (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The canonical SMILES for (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is CCc1ccc([C@H]2O[C@@H](C)Cn3c2c(C)c2ccccc23)cc1.
What is the InChIKey of (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The InChIKey is NQBFMXPJCLOVRR-LHSJRXKWSA-N. The full InChI is InChI=1S/C21H23NO/c1-4-16-9-11-17(12-10-16)21-20-15(3)18-7-5-6-8-19(18)22(20)13-14(2)23-21/h5-12,14,21H,4,13H2,1-3H3/t14-,21+/m0/s1.
What are the key properties of (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
(1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole has a molecular weight of 305.42 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(4-ethylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is sourced from PubChem (CID 127045023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).