(1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

C17H17NOS — CID 127043839

IUPAC(1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1cccs1
InChIInChI=1S/C17H17NOS/c1-11-10-18-14-7-4-3-6-13(14)12(2)16(18)17(19-11)15-8-5-9-20-15/h3-9,11,17H,10H2,1-2H3/t11-,17-/m0/s1
InChIKeyDHVXJLWZINZLDK-GTNSWQLSSA-N
MW283.40 g/mol
LogP4.52
Rot. Bonds1

About (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole

(1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (PubChem CID 127043839) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.

Molecular Properties

Compound Name(1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
PubChem CID127043839
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name(1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole
SMILESCc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1cccs1
InChIInChI=1S/C17H17NOS/c1-11-10-18-14-7-4-3-6-13(14)12(2)16(18)17(19-11)15-8-5-9-20-15/h3-9,11,17H,10H2,1-2H3/t11-,17-/m0/s1
InChIKeyDHVXJLWZINZLDK-GTNSWQLSSA-N
XLogP4.52
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The IUPAC name of (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole (CID 127043839) is (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole.
What is the SMILES notation for (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The canonical SMILES for (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is Cc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1cccs1.
What is the InChIKey of (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
The InChIKey is DHVXJLWZINZLDK-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H17NOS/c1-11-10-18-14-7-4-3-6-13(14)12(2)16(18)17(19-11)15-8-5-9-20-15/h3-9,11,17H,10H2,1-2H3/t11-,17-/m0/s1.
What are the key properties of (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole?
(1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole has a molecular weight of 283.40 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3,10-dimethyl-1-thiophen-2-yl-3,4-dihydro-1H-[1,4]oxazino[4,3-a]indole is sourced from PubChem (CID 127043839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).