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

C19H21N3O4S — CID 594036

IUPAC2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-13-3-8-18-16(11-13)17-12-20(2)10-9-19(17)21(18)27(25,26)15-6-4-14(5-7-15)22(23)24/h3-8,11,17,19H,9-10,12H2,1-2H3
InChIKeyHOZQYTNOQZBRCS-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.90
Rot. Bonds3

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

2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 594036) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID594036
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H21N3O4S/c1-13-3-8-18-16(11-13)17-12-20(2)10-9-19(17)21(18)27(25,26)15-6-4-14(5-7-15)22(23)24/h3-8,11,17,19H,9-10,12H2,1-2H3
InChIKeyHOZQYTNOQZBRCS-UHFFFAOYSA-N
XLogP2.90
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 3916547
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 124744114
2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
2,8-dimethyl-5-naphthalen-2-ylsulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 4790667
(4aR,9bR)-5-(2-methoxy-5-methylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 8777767
(4aS,9bR)-5-[2-chloro-5-(trifluoromethyl)phenyl]sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 25442954
1-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone
CID 166212141
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 23881315
(4aS,9bS)-5-(4-fluorophenyl)sulfonyl-2,8-dimethyl-1,2,3,4,4a,9b-hexahydropyrido[4,3-b]indol-2-ium
CID 6569303
N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
CID 40988348
N-[3-[[(4aR,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
CID 124720017

Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 594036) is 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)C1CN(C)CCC1N2S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is HOZQYTNOQZBRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-13-3-8-18-16(11-13)17-12-20(2)10-9-19(17)21(18)27(25,26)15-6-4-14(5-7-15)22(23)24/h3-8,11,17,19H,9-10,12H2,1-2H3.
What are the key properties of 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 387.46 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 594036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).