(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C18H19N5O2S — CID 122379866

IUPAC(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(N=[N+]=[N-])c4ccc(C)cc4N[C@@H]23)cc1
InChIInChI=1S/C18H19N5O2S/c1-12-3-6-14(7-4-12)26(24,25)23-10-9-18(21-22-19)15-8-5-13(2)11-16(15)20-17(18)23/h3-8,11,17,20H,9-10H2,1-2H3/t17-,18+/m0/s1
InChIKeyKWDZXYKGVOGOSV-ZWKOTPCHSA-N
MW369.45 g/mol
LogP3.66
Rot. Bonds3

About (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 122379866) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
PubChem CID122379866
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(N=[N+]=[N-])c4ccc(C)cc4N[C@@H]23)cc1
InChIInChI=1S/C18H19N5O2S/c1-12-3-6-14(7-4-12)26(24,25)23-10-9-18(21-22-19)15-8-5-13(2)11-16(15)20-17(18)23/h3-8,11,17,20H,9-10H2,1-2H3/t17-,18+/m0/s1
InChIKeyKWDZXYKGVOGOSV-ZWKOTPCHSA-N
XLogP3.66
TPSA98.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3aS,8bR)-8b-(3-methylphenyl)-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847216
(3aS,8bR)-7-fluoro-3-(4-methylphenyl)sulfonyl-8b-phenyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 134847215
(2S)-2-(azidomethyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 23986304
(8bR)-3-(4-methylphenyl)sulfonyl-8b-[(1S)-1-phenylprop-2-enyl]-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
CID 138973173
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
3a-iodo-1-(4-methylphenyl)sulfonyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 74078359
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
(3S)-3-[(3aR)-3-(4-nitrophenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indol-8b-yl]-3-(2-azidoethyl)-1H-indol-2-one
CID 155797295
3-azido-6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 175207184
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690
2-methyl-1-(4-methylphenyl)sulfonylpiperazine;hydrochloride
CID 119969701
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389

Frequently Asked Questions

What is the IUPAC name of (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 122379866) is (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is Cc1ccc(S(=O)(=O)N2CC[C@@]3(N=[N+]=[N-])c4ccc(C)cc4N[C@@H]23)cc1.
What is the InChIKey of (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is KWDZXYKGVOGOSV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-3-6-14(7-4-12)26(24,25)23-10-9-18(21-22-19)15-8-5-13(2)11-16(15)20-17(18)23/h3-8,11,17,20H,9-10H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
(3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 369.45 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bR)-8b-azido-6-methyl-3-(4-methylphenyl)sulfonyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 122379866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).