N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide

C22H27N3O4S — CID 40988348

IUPACN-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21
InChIInChI=1S/C22H27N3O4S/c1-14-5-7-19-17(11-14)18-13-24(3)10-9-20(18)25(19)30(27,28)22-12-16(23-15(2)26)6-8-21(22)29-4/h5-8,11-12,18,20H,9-10,13H2,1-4H3,(H,23,26)/t18-,20+/m1/s1
InChIKeyIIALHVOAKODKED-QUCCMNQESA-N
MW429.54 g/mol
LogP2.96
Rot. Bonds4

About N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide

N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide (PubChem CID 40988348) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
PubChem CID40988348
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21
InChIInChI=1S/C22H27N3O4S/c1-14-5-7-19-17(11-14)18-13-24(3)10-9-20(18)25(19)30(27,28)22-12-16(23-15(2)26)6-8-21(22)29-4/h5-8,11-12,18,20H,9-10,13H2,1-4H3,(H,23,26)/t18-,20+/m1/s1
InChIKeyIIALHVOAKODKED-QUCCMNQESA-N
XLogP2.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide with MolForge

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Related Compounds

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
(4aR,9bR)-5-(2-methoxy-5-methylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 8777767
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-5-(3-methylphenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 42913085
(4aR,9bS)-5-(4-tert-butylphenyl)sulfonyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 124744114
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
(10bS)-6-(benzenesulfonyl)-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 71694756
(4aS,9bS)-N-(2-methoxyphenyl)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxamide
CID 6599387
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(2-methoxy-4-methylphenyl)methanone
CID 171735375
(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-nitrophenyl)sulfonyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 594036
[(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide?
The IUPAC name of 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) is N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide is COc1ccc(NC(C)=O)cc1S(=O)(=O)N1c2ccc(C)cc2[C@H]2CN(C)CC[C@@H]21.
What is the InChIKey of N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide?
The InChIKey is IIALHVOAKODKED-QUCCMNQESA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14-5-7-19-17(11-14)18-13-24(3)10-9-20(18)25(19)30(27,28)22-12-16(23-15(2)26)6-8-21(22)29-4/h5-8,11-12,18,20H,9-10,13H2,1-4H3,(H,23,26)/t18-,20+/m1/s1.
What are the key properties of N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide?
N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide has a molecular weight of 429.54 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4aS,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]sulfonyl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 40988348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).