(E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one

C19H21N3OS — CID 124866876

IUPAC(E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)/C=C/c1nccs1
InChIInChI=1S/C19H21N3OS/c1-13-3-4-16-14(11-13)15-12-21(2)9-7-17(15)22(16)19(23)6-5-18-20-8-10-24-18/h3-6,8,10-11,15,17H,7,9,12H2,1-2H3/b6-5+/t15-,17-/m1/s1
InChIKeyMUWCCCYSHLUKHG-AMFYOEQGSA-N
MW339.46 g/mol
LogP3.30
Rot. Bonds2

About (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one

(E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one (PubChem CID 124866876) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one
PubChem CID124866876
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC Name(E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)/C=C/c1nccs1
InChIInChI=1S/C19H21N3OS/c1-13-3-4-16-14(11-13)15-12-21(2)9-7-17(15)22(16)19(23)6-5-18-20-8-10-24-18/h3-6,8,10-11,15,17H,7,9,12H2,1-2H3/b6-5+/t15-,17-/m1/s1
InChIKeyMUWCCCYSHLUKHG-AMFYOEQGSA-N
XLogP3.30
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one (CID 124866876) is (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)/C=C/c1nccs1.
What is the InChIKey of (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
The InChIKey is MUWCCCYSHLUKHG-AMFYOEQGSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-13-3-4-16-14(11-13)15-12-21(2)9-7-17(15)22(16)19(23)6-5-18-20-8-10-24-18/h3-6,8,10-11,15,17H,7,9,12H2,1-2H3/b6-5+/t15-,17-/m1/s1.
What are the key properties of (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one?
(E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one has a molecular weight of 339.46 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-3-(1,3-thiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 124866876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).