[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone

C18H19BrN2O2 — CID 51398841

IUPAC[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Br)o1
InChIInChI=1S/C18H19BrN2O2/c1-11-3-4-14-12(9-11)13-10-20(2)8-7-15(13)21(14)18(22)16-5-6-17(19)23-16/h3-6,9,13,15H,7-8,10H2,1-2H3/t13-,15+/m1/s1
InChIKeyBOLRZMFCMDFVNA-HIFRSBDPSA-N
MW375.27 g/mol
LogP3.80
Rot. Bonds1

About [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone

[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone (PubChem CID 51398841) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone
PubChem CID51398841
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Br)o1
InChIInChI=1S/C18H19BrN2O2/c1-11-3-4-14-12(9-11)13-10-20(2)8-7-15(13)21(14)18(22)16-5-6-17(19)23-16/h3-6,9,13,15H,7-8,10H2,1-2H3/t13-,15+/m1/s1
InChIKeyBOLRZMFCMDFVNA-HIFRSBDPSA-N
XLogP3.80
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone with MolForge

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Related Compounds

1-[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]ethanone
CID 101138266
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-phenylmethanone
CID 3428256
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
2-bromo-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)propan-1-one
CID 3646399
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone
CID 167930838
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-fluorophenyl)methanone
CID 3248954
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226

Frequently Asked Questions

What is the IUPAC name of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone?
The IUPAC name of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone (CID 51398841) is [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone.
What is the SMILES notation for [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone?
The canonical SMILES for [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2C(=O)c1ccc(Br)o1.
What is the InChIKey of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone?
The InChIKey is BOLRZMFCMDFVNA-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-11-3-4-14-12(9-11)13-10-20(2)8-7-15(13)21(14)18(22)16-5-6-17(19)23-16/h3-6,9,13,15H,7-8,10H2,1-2H3/t13-,15+/m1/s1.
What are the key properties of [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone?
[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone has a molecular weight of 375.27 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(5-bromofuran-2-yl)methanone is sourced from PubChem (CID 51398841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).