(3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

C27H28BrNO — CID 67698814

IUPAC(3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESBrc1cccc2c1[C@@H]1CCN(Cc3ccccc3COCc3ccccc3)[C@@H]1CC2
InChIInChI=1S/C27H28BrNO/c28-25-12-6-11-21-13-14-26-24(27(21)25)15-16-29(26)17-22-9-4-5-10-23(22)19-30-18-20-7-2-1-3-8-20/h1-12,24,26H,13-19H2/t24-,26-/m1/s1
InChIKeyBOGBZZQXNHXAOH-AOYPEHQESA-N
MW462.43 g/mol
LogP6.47
Rot. Bonds6

About (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole

(3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (PubChem CID 67698814) has the molecular formula C27H28BrNO and a molecular weight of 462.43 g/mol. Its IUPAC name is (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
PubChem CID67698814
Molecular FormulaC27H28BrNO
Molecular Weight462.43 g/mol
Exact Mass461.14
IUPAC Name(3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
SMILESBrc1cccc2c1[C@@H]1CCN(Cc3ccccc3COCc3ccccc3)[C@@H]1CC2
InChIInChI=1S/C27H28BrNO/c28-25-12-6-11-21-13-14-26-24(27(21)25)15-16-29(26)17-22-9-4-5-10-23(22)19-30-18-20-7-2-1-3-8-20/h1-12,24,26H,13-19H2/t24-,26-/m1/s1
InChIKeyBOGBZZQXNHXAOH-AOYPEHQESA-N
XLogP6.47
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.43
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,9bS)-9-bromo-3-but-3-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10425232
1-chloroethyl (3aR,9bS)-9-bromo-1,2,3a,4,5,9b-hexahydrobenzo[e]indole-3-carboxylate
CID 10808363
(3aR,9bS)-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-9-ol
CID 14944884
(3aR,9bS)-9-methoxy-3-propyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720360
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035
(3aS,7aS)-1-benzyl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 86591295
(1S)-7-bromo-2,3-dihydro-1H-inden-1-ol
CID 129246818
1-benzyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-4-one
CID 78090939
(3aR,7aR)-1-benzyl-4-methyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460695
[2-(phenylmethoxymethyl)phenyl]methanol
CID 54193166
1-[(3-bromo-2-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647805
(3aR,9aR)-1-benzyl-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 54235385

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole (CID 67698814) is (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is Brc1cccc2c1[C@@H]1CCN(Cc3ccccc3COCc3ccccc3)[C@@H]1CC2.
What is the InChIKey of (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
The InChIKey is BOGBZZQXNHXAOH-AOYPEHQESA-N. The full InChI is InChI=1S/C27H28BrNO/c28-25-12-6-11-21-13-14-26-24(27(21)25)15-16-29(26)17-22-9-4-5-10-23(22)19-30-18-20-7-2-1-3-8-20/h1-12,24,26H,13-19H2/t24-,26-/m1/s1.
What are the key properties of (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole?
(3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole has a molecular weight of 462.43 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-9-bromo-3-[[2-(phenylmethoxymethyl)phenyl]methyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indole is sourced from PubChem (CID 67698814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).