(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

C25H33N3OS — CID 11854101

IUPAC(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCSC1)CC2
InChIInChI=1S/C25H33N3OS/c1-3-10-28-23-5-4-19(25(29)26-11-6-18(2)7-12-26)15-21(23)22-16-27(13-8-24(22)28)20-9-14-30-17-20/h3-5,15,18,20H,1,6-14,16-17H2,2H3
InChIKeyVFLISWQYADXVAI-UHFFFAOYSA-N
MW423.63 g/mol
LogP4.56
Rot. Bonds4

About (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone

(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (PubChem CID 11854101) has the molecular formula C25H33N3OS and a molecular weight of 423.63 g/mol. Its IUPAC name is (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.

Molecular Properties

Compound Name(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
PubChem CID11854101
Molecular FormulaC25H33N3OS
Molecular Weight423.63 g/mol
Exact Mass423.23
IUPAC Name(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone
SMILESC=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCSC1)CC2
InChIInChI=1S/C25H33N3OS/c1-3-10-28-23-5-4-19(25(29)26-11-6-18(2)7-12-26)15-21(23)22-16-27(13-8-24(22)28)20-9-14-30-17-20/h3-5,15,18,20H,1,6-14,16-17H2,2H3
InChIKeyVFLISWQYADXVAI-UHFFFAOYSA-N
XLogP4.56
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.63
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The IUPAC name of (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone (CID 11854101) is (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone.
What is the SMILES notation for (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The canonical SMILES for (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is C=CCn1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C1CCSC1)CC2.
What is the InChIKey of (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
The InChIKey is VFLISWQYADXVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OS/c1-3-10-28-23-5-4-19(25(29)26-11-6-18(2)7-12-26)15-21(23)22-16-27(13-8-24(22)28)20-9-14-30-17-20/h3-5,15,18,20H,1,6-14,16-17H2,2H3.
What are the key properties of (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone?
(4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone has a molecular weight of 423.63 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperidin-1-yl)-[5-prop-2-enyl-2-(thiolan-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]methanone is sourced from PubChem (CID 11854101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).