(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole

C14H17BrN2O — CID 87915102

IUPAC(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole
SMILESCOc1cc(C2=C[C@H]3NCC[C@H]3CC2)cnc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-7-11(8-17-14(13)15)10-3-2-9-4-5-16-12(9)6-10/h6-9,12,16H,2-5H2,1H3/t9-,12-/m1/s1
InChIKeyDDRIKYMHBJXMDL-BXKDBHETSA-N
MW309.21 g/mol
LogP3.01
Rot. Bonds2

About (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole

(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole (PubChem CID 87915102) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole.

Molecular Properties

Compound Name(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole
PubChem CID87915102
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole
SMILESCOc1cc(C2=C[C@H]3NCC[C@H]3CC2)cnc1Br
InChIInChI=1S/C14H17BrN2O/c1-18-13-7-11(8-17-14(13)15)10-3-2-9-4-5-16-12(9)6-10/h6-9,12,16H,2-5H2,1H3/t9-,12-/m1/s1
InChIKeyDDRIKYMHBJXMDL-BXKDBHETSA-N
XLogP3.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(4aS,7aR)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 87915412
(4aS,8aR)-7-(6-bromo-5-methoxy-3-pyridinyl)-1,2,3,4,4a,5,8,8a-octahydroquinoline
CID 87915016
(4aS,8aR)-7-(6-bromo-3-pyridinyl)-1,2,3,4,4a,5,6,8a-octahydroquinoline
CID 87915184
5-[(1R,6R)-7-azabicyclo[4.2.0]oct-4-en-4-yl]-2-chloropyridine-3-carbonitrile
CID 87915307
2-bromo-5-(cyclopropylmethoxy)-3-methoxypyridine
CID 90315250
(4aR,7aS)-6-(6-bromo-5-methyl-3-pyridinyl)-2,3,4,4a,7,7a-hexahydro-1H-cyclopenta[b]pyridine
CID 87915567
2-(2,4-dibromo-5-methoxyphenyl)azetidine
CID 130043119
5-[(2R)-azetidin-2-yl]-2-bromo-3-methylpyridine
CID 130618622
(4aS,7aS)-7-(6-chloro-5-methoxy-3-pyridinyl)-2,3,4,4a,5,7a-hexahydro-1H-cyclopenta[b]pyridine
CID 87915322
2-(2-bromo-4-methoxyphenyl)azetidine
CID 130534303
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708
5-[[(2R)-azetidin-2-yl]methoxy]-3-bromo-2-methoxypyridine
CID 142643453

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole?
The IUPAC name of (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole (CID 87915102) is (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole.
What is the SMILES notation for (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole?
The canonical SMILES for (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole is COc1cc(C2=C[C@H]3NCC[C@H]3CC2)cnc1Br.
What is the InChIKey of (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole?
The InChIKey is DDRIKYMHBJXMDL-BXKDBHETSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-18-13-7-11(8-17-14(13)15)10-3-2-9-4-5-16-12(9)6-10/h6-9,12,16H,2-5H2,1H3/t9-,12-/m1/s1.
What are the key properties of (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole?
(3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole has a molecular weight of 309.21 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-6-(6-bromo-5-methoxy-3-pyridinyl)-2,3,3a,4,5,7a-hexahydro-1H-indole is sourced from PubChem (CID 87915102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).