3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide

C22H27N3O3S — CID 4069356

IUPAC3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-8-9-20-18(12-15)19-14-24(4)11-10-21(19)25(20)22(26)16-6-5-7-17(13-16)29(27,28)23(2)3/h5-9,12-13,19,21H,10-11,14H2,1-4H3
InChIKeyZOPZNBBJXXJODP-UHFFFAOYSA-N
MW413.54 g/mol
LogP2.69
Rot. Bonds3

About 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide

3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 4069356) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide
PubChem CID4069356
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccc(S(=O)(=O)N(C)C)c1
InChIInChI=1S/C22H27N3O3S/c1-15-8-9-20-18(12-15)19-14-24(4)11-10-21(19)25(20)22(26)16-6-5-7-17(13-16)29(27,28)23(2)3/h5-9,12-13,19,21H,10-11,14H2,1-4H3
InChIKeyZOPZNBBJXXJODP-UHFFFAOYSA-N
XLogP2.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-pyridin-4-ylmethanone
CID 11914132
[(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
[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(4-tert-butylphenyl)methanone
CID 25367559
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
[(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
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 8762640
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
(4aR,9bS)-2,8-dimethyl-N-(3-methylphenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 95287990

Frequently Asked Questions

What is the IUPAC name of 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide (CID 4069356) is 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1cccc(S(=O)(=O)N(C)C)c1.
What is the InChIKey of 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is ZOPZNBBJXXJODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-15-8-9-20-18(12-15)19-14-24(4)11-10-21(19)25(20)22(26)16-6-5-7-17(13-16)29(27,28)23(2)3/h5-9,12-13,19,21H,10-11,14H2,1-4H3.
What are the key properties of 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide?
3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 413.54 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carbonyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 4069356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).