[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone

C18H21N2O2+ — CID 6596221

IUPAC[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccco1
InChIInChI=1S/C18H20N2O2/c1-12-5-6-15-13(10-12)14-11-19(2)8-7-16(14)20(15)18(21)17-4-3-9-22-17/h3-6,9-10,14,16H,7-8,11H2,1-2H3/p+1/t14-,16+/m1/s1
InChIKeyUZXWVNVUOFWQOO-ZBFHGGJFSA-O
MW297.38 g/mol
LogP1.62
Rot. Bonds1

About [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone

[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone (PubChem CID 6596221) has the molecular formula C18H21N2O2+ and a molecular weight of 297.38 g/mol. Its IUPAC name is [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone
PubChem CID6596221
Molecular FormulaC18H21N2O2+
Molecular Weight297.38 g/mol
Exact Mass297.16
IUPAC Name[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccco1
InChIInChI=1S/C18H20N2O2/c1-12-5-6-15-13(10-12)14-11-19(2)8-7-16(14)20(15)18(21)17-4-3-9-22-17/h3-6,9-10,14,16H,7-8,11H2,1-2H3/p+1/t14-,16+/m1/s1
InChIKeyUZXWVNVUOFWQOO-ZBFHGGJFSA-O
XLogP1.62
TPSA37.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-phenylmethanone
CID 11914129
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone
CID 7039658
(4aS,9bR)-N-(3-chlorophenyl)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2317311
(4aS,9bR)-2,8-dimethyl-N-phenyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbothioamide
CID 11860583
(4aS,9bR)-2,8-dimethyl-N-[3-(trifluoromethyl)phenyl]-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carboxamide
CID 2476790
[(2R,4S)-2,6-dimethyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]-(furan-2-yl)methanone
CID 7709856
(4aS,9bR)-5-(2,6-difluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928310
[(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
1-[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]ethanone
CID 11894422
(4aS,9bR)-2,8-dimethyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 11928250
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 546999
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132

Frequently Asked Questions

What is the IUPAC name of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone?
The IUPAC name of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone (CID 6596221) is [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone is Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1ccco1.
What is the InChIKey of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone?
The InChIKey is UZXWVNVUOFWQOO-ZBFHGGJFSA-O. The full InChI is InChI=1S/C18H20N2O2/c1-12-5-6-15-13(10-12)14-11-19(2)8-7-16(14)20(15)18(21)17-4-3-9-22-17/h3-6,9-10,14,16H,7-8,11H2,1-2H3/p+1/t14-,16+/m1/s1.
What are the key properties of [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone?
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone has a molecular weight of 297.38 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 6596221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).