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

C22H27N2O2+ — CID 7039658

IUPAC[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[NH+](C)CC[C@@H]32)cc1
InChIInChI=1S/C22H26N2O2/c1-4-26-17-8-6-16(7-9-17)22(25)24-20-10-5-15(2)13-18(20)19-14-23(3)12-11-21(19)24/h5-10,13,19,21H,4,11-12,14H2,1-3H3/p+1/t19-,21+/m1/s1
InChIKeyUDJCJDFCXCKPIX-CTNGQTDRSA-O
MW351.47 g/mol
LogP2.42
Rot. Bonds3

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

[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone (PubChem CID 7039658) has the molecular formula C22H27N2O2+ and a molecular weight of 351.47 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]-(4-ethoxyphenyl)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]-(4-ethoxyphenyl)methanone
PubChem CID7039658
Molecular FormulaC22H27N2O2+
Molecular Weight351.47 g/mol
Exact Mass351.21
IUPAC Name[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[NH+](C)CC[C@@H]32)cc1
InChIInChI=1S/C22H26N2O2/c1-4-26-17-8-6-16(7-9-17)22(25)24-20-10-5-15(2)13-18(20)19-14-23(3)12-11-21(19)24/h5-10,13,19,21H,4,11-12,14H2,1-3H3/p+1/t19-,21+/m1/s1
InChIKeyUDJCJDFCXCKPIX-CTNGQTDRSA-O
XLogP2.42
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.42
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]-(4-ethoxyphenyl)methanone with MolForge

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Related Compounds

[(4aS,9bR)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-chlorophenyl)methanone
CID 11913504
1-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]dodecan-1-one
CID 102054842
3-[(4aR,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2332096
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 8762640
(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
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,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 6569303
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1114061
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 97204297
N-[4-[2-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-oxoethoxy]phenyl]-4-ethoxy-N-methylbenzenesulfonamide
CID 92535115

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]-(4-ethoxyphenyl)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]-(4-ethoxyphenyl)methanone (CID 7039658) is [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)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]-(4-ethoxyphenyl)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]-(4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)N2c3ccc(C)cc3[C@H]3C[NH+](C)CC[C@@H]32)cc1.
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]-(4-ethoxyphenyl)methanone?
The InChIKey is UDJCJDFCXCKPIX-CTNGQTDRSA-O. The full InChI is InChI=1S/C22H26N2O2/c1-4-26-17-8-6-16(7-9-17)22(25)24-20-10-5-15(2)13-18(20)19-14-23(3)12-11-21(19)24/h5-10,13,19,21H,4,11-12,14H2,1-3H3/p+1/t19-,21+/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]-(4-ethoxyphenyl)methanone?
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(4-ethoxyphenyl)methanone has a molecular weight of 351.47 g/mol, XLogP of 2.42, 3 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]-(4-ethoxyphenyl)methanone is sourced from PubChem (CID 7039658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).