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

C22H22ClN2OS+ — CID 6595947

IUPAC[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H21ClN2OS/c1-13-7-8-17-15(11-13)16-12-24(2)10-9-18(16)25(17)22(26)21-20(23)14-5-3-4-6-19(14)27-21/h3-8,11,16,18H,9-10,12H2,1-2H3/p+1/t16-,18+/m1/s1
InChIKeyAVSLSDOZPVTVDT-AEFFLSMTSA-O
MW397.95 g/mol
LogP3.89
Rot. Bonds1

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

[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(3-chloro-1-benzothiophen-2-yl)methanone (PubChem CID 6595947) has the molecular formula C22H22ClN2OS+ and a molecular weight of 397.95 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]-(3-chloro-1-benzothiophen-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]-(3-chloro-1-benzothiophen-2-yl)methanone
PubChem CID6595947
Molecular FormulaC22H22ClN2OS+
Molecular Weight397.95 g/mol
Exact Mass397.11
IUPAC Name[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(3-chloro-1-benzothiophen-2-yl)methanone
SMILESCc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H21ClN2OS/c1-13-7-8-17-15(11-13)16-12-24(2)10-9-18(16)25(17)22(26)21-20(23)14-5-3-4-6-19(14)27-21/h3-8,11,16,18H,9-10,12H2,1-2H3/p+1/t16-,18+/m1/s1
InChIKeyAVSLSDOZPVTVDT-AEFFLSMTSA-O
XLogP3.89
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.89
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]-(3-chloro-1-benzothiophen-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]-(furan-2-yl)methanone
CID 6596221
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
(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
(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
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
(3-chloro-1-benzothiophen-2-yl)-[(4R)-2,2,4,6,8-pentamethyl-3,4-dihydroquinolin-1-yl]methanone
CID 2039613
2,8-dimethyl-5-pyridin-3-ylsulfonyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 4693847
3-(3-chloro-1-benzothiophene-2-carbonyl)-4-ethyl-1,3-thiazolidin-2-one
CID 4963009
(3-chloro-1-benzothiophen-2-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297279
(3-chloro-1-benzothiophen-2-yl)-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 889572
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723

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]-(3-chloro-1-benzothiophen-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]-(3-chloro-1-benzothiophen-2-yl)methanone (CID 6595947) is [(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(3-chloro-1-benzothiophen-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]-(3-chloro-1-benzothiophen-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]-(3-chloro-1-benzothiophen-2-yl)methanone is Cc1ccc2c(c1)[C@H]1C[NH+](C)CC[C@@H]1N2C(=O)c1sc2ccccc2c1Cl.
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]-(3-chloro-1-benzothiophen-2-yl)methanone?
The InChIKey is AVSLSDOZPVTVDT-AEFFLSMTSA-O. The full InChI is InChI=1S/C22H21ClN2OS/c1-13-7-8-17-15(11-13)16-12-24(2)10-9-18(16)25(17)22(26)21-20(23)14-5-3-4-6-19(14)27-21/h3-8,11,16,18H,9-10,12H2,1-2H3/p+1/t16-,18+/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]-(3-chloro-1-benzothiophen-2-yl)methanone?
[(4aS,9bS)-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium-5-yl]-(3-chloro-1-benzothiophen-2-yl)methanone has a molecular weight of 397.95 g/mol, XLogP of 3.89, 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]-(3-chloro-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 6595947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).