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

C23H27NO — CID 127044016

IUPAC(1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27NO/c1-15-14-24-20-9-7-6-8-19(20)16(2)21(24)22(25-15)17-10-12-18(13-11-17)23(3,4)5/h6-13,15,22H,14H2,1-5H3/t15-,22-/m0/s1
InChIKeyJYWIZAGZGTVNFE-NYHFZMIOSA-N
MW333.48 g/mol
LogP5.76
Rot. Bonds1

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

(1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (PubChem CID 127044016) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.

Molecular Properties

Compound Name(1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
PubChem CID127044016
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H27NO/c1-15-14-24-20-9-7-6-8-19(20)16(2)21(24)22(25-15)17-10-12-18(13-11-17)23(3,4)5/h6-13,15,22H,14H2,1-5H3/t15-,22-/m0/s1
InChIKeyJYWIZAGZGTVNFE-NYHFZMIOSA-N
XLogP5.76
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,3S)-1-(4-tert-butylphenyl)-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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[1-(methoxymethyl)-1H-indol-2-yl](phenyl)methanol
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(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70690752
N,N-dimethyl-N-{4-phenyl-2',3',4',9'-tetrahydrospiro[cyclohexane-1,1'-pyrano[3,4-b]indol]-4-yl}-amine
CID 10406239
1H-(1,4)Oxazino(4,3-a)indole, 3,4-dihydro-1,10-dimethyl-1-((3-dimethylamino)propyl)-, hydrochloride
CID 3043832
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Frequently Asked Questions

What is the IUPAC name of (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The IUPAC name of (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (CID 127044016) is (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.
What is the SMILES notation for (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The canonical SMILES for (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is Cc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The InChIKey is JYWIZAGZGTVNFE-NYHFZMIOSA-N. The full InChI is InChI=1S/C23H27NO/c1-15-14-24-20-9-7-6-8-19(20)16(2)21(24)22(25-15)17-10-12-18(13-11-17)23(3,4)5/h6-13,15,22H,14H2,1-5H3/t15-,22-/m0/s1.
What are the key properties of (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
(1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole has a molecular weight of 333.48 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-1-(4-tert-butylphenyl)-3,10-dimethyl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is sourced from PubChem (CID 127044016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).