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

C23H30N2O2S — CID 124744114

IUPAC(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30N2O2S/c1-16-6-11-21-19(14-16)20-15-24(5)13-12-22(20)25(21)28(26,27)18-9-7-17(8-10-18)23(2,3)4/h6-11,14,20,22H,12-13,15H2,1-5H3/t20-,22-/m1/s1
InChIKeyZKFNNBYGYKJSND-IFMALSPDSA-N
MW398.57 g/mol
LogP4.29
Rot. Bonds2

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

(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 124744114) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID124744114
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Name(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H30N2O2S/c1-16-6-11-21-19(14-16)20-15-24(5)13-12-22(20)25(21)28(26,27)18-9-7-17(8-10-18)23(2,3)4/h6-11,14,20,22H,12-13,15H2,1-5H3/t20-,22-/m1/s1
InChIKeyZKFNNBYGYKJSND-IFMALSPDSA-N
XLogP4.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,8-dimethyl-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
2,8-dimethyl-5-(4-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 594036
(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
(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
2,8-dimethyl-5-[4-(4-nitrophenoxy)phenyl]sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 3916547
(4aR,9bR)-5-(2-methoxy-5-methylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 8777767
[(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-[4-chloro-3-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)sulfonyl]phenyl]ethanone
CID 166212141
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
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
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

Frequently Asked Questions

What is the IUPAC name of (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 124744114) is (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is ZKFNNBYGYKJSND-IFMALSPDSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-16-6-11-21-19(14-16)20-15-24(5)13-12-22(20)25(21)28(26,27)18-9-7-17(8-10-18)23(2,3)4/h6-11,14,20,22H,12-13,15H2,1-5H3/t20-,22-/m1/s1.
What are the key properties of (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 398.57 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 124744114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).