(1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

C23H27NO — CID 127044015

IUPAC(1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccc(CC(C)C)cc1
InChIInChI=1S/C23H27NO/c1-15(2)13-18-9-11-19(12-10-18)23-22-17(4)20-7-5-6-8-21(20)24(22)14-16(3)25-23/h5-12,15-16,23H,13-14H2,1-4H3/t16-,23-/m0/s1
InChIKeySVWXRVFXKUERQE-HJPURHCSSA-N
MW333.48 g/mol
LogP5.66
Rot. Bonds3

About (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

(1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (PubChem CID 127044015) has the molecular formula C23H27NO and a molecular weight of 333.48 g/mol. Its IUPAC name is (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.

Molecular Properties

Compound Name(1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
PubChem CID127044015
Molecular FormulaC23H27NO
Molecular Weight333.48 g/mol
Exact Mass333.21
IUPAC Name(1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccc(CC(C)C)cc1
InChIInChI=1S/C23H27NO/c1-15(2)13-18-9-11-19(12-10-18)23-22-17(4)20-7-5-6-8-21(20)24(22)14-16(3)25-23/h5-12,15-16,23H,13-14H2,1-4H3/t16-,23-/m0/s1
InChIKeySVWXRVFXKUERQE-HJPURHCSSA-N
XLogP5.66
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 10362072
N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amine;hydrochloride
CID 66986402
2-(Methoxymethyl)-1-methyl-5-nitro-3-phenylindole
CID 748659
2'-(2-iodo-1-methylindol-3-yl)spiro[1-azabicyclo[2.2.2]octane-3,5'-4H-1,3-oxazole]
CID 15176144
1-methyl-5-nitro-3-phenyl-2-(propoxymethyl)-1H-indole
CID 71148612
2-((benzyloxy)methyl)-1-methyl-5-nitro-3-phenyl-1H-indole
CID 71148622
[1-(methoxymethyl)-1H-indol-2-yl](phenyl)methanol
CID 11842269
(2S,3R,4S,5R)-2-[1-[(4-propylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70690752
(2S,3R,4S,5R)-2-[1-[(4-cyclopropylphenyl)methyl]indol-3-yl]oxane-3,4,5-triol
CID 70692890
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

Frequently Asked Questions

What is the IUPAC name of (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The IUPAC name of (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (CID 127044015) is (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.
What is the SMILES notation for (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The canonical SMILES for (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is Cc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccc(CC(C)C)cc1.
What is the InChIKey of (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The InChIKey is SVWXRVFXKUERQE-HJPURHCSSA-N. The full InChI is InChI=1S/C23H27NO/c1-15(2)13-18-9-11-19(12-10-18)23-22-17(4)20-7-5-6-8-21(20)24(22)14-16(3)25-23/h5-12,15-16,23H,13-14H2,1-4H3/t16-,23-/m0/s1.
What are the key properties of (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
(1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole has a molecular weight of 333.48 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S)-3,10-dimethyl-1-[4-(2-methylpropyl)phenyl]-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is sourced from PubChem (CID 127044015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).