(4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

C19H21ClN2S — CID 11914147

IUPAC(4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2Sc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2S/c1-13-3-8-18-16(11-13)17-12-21(2)10-9-19(17)22(18)23-15-6-4-14(20)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyMXEIBCYOSABGBK-MJGOQNOKSA-N
MW344.91 g/mol
LogP4.96
Rot. Bonds2

About (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole

(4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (PubChem CID 11914147) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name(4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
PubChem CID11914147
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC Name(4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2Sc1ccc(Cl)cc1
InChIInChI=1S/C19H21ClN2S/c1-13-3-8-18-16(11-13)17-12-21(2)10-9-19(17)22(18)23-15-6-4-14(20)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3/t17-,19+/m1/s1
InChIKeyMXEIBCYOSABGBK-MJGOQNOKSA-N
XLogP4.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.91
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2-dimethylpropan-1-one
CID 3734310
(3aR)-2,4,7-trimethyl-1,3,3a,8b-tetrahydropyrrolo[3,4-b]indole
CID 143637572
methyl (4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole-5-carboxylate
CID 933122
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)ethanone
CID 4240652
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)methanone
CID 4603388
3-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-oxopropanenitrile
CID 125420413
1-(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2,2,2-trifluoroethanone
CID 3422226
(10bR)-6-benzyl-2,9-dimethyl-1,3,4,5,5a,10b-hexahydroazepino[4,3-b]indole
CID 58147095
[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-(2-chloro-3-pyridinyl)methanone
CID 2314652
[(4aS,9bR)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-cyclopentylmethanone;hydrochloride
CID 52993501

Frequently Asked Questions

What is the IUPAC name of (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The IUPAC name of (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole (CID 11914147) is (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@@H]1N2Sc1ccc(Cl)cc1.
What is the InChIKey of (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
The InChIKey is MXEIBCYOSABGBK-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H21ClN2S/c1-13-3-8-18-16(11-13)17-12-21(2)10-9-19(17)22(18)23-15-6-4-14(20)5-7-15/h3-8,11,17,19H,9-10,12H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole?
(4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole has a molecular weight of 344.91 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bS)-5-(4-chlorophenyl)sulfanyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 11914147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).