tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

C23H31N3O3 — CID 59315897

IUPACtert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(=O)OC(C)(C)C)CC4)C1
InChIInChI=1S/C23H31N3O3/c1-15-6-5-10-25(13-15)21(27)16-7-8-19-17(12-16)18-14-26(11-9-20(18)24-19)22(28)29-23(2,3)4/h7-8,12,15,24H,5-6,9-11,13-14H2,1-4H3
InChIKeyPSTFWLMZIAOKJV-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.33
Rot. Bonds1

About tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate

tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (PubChem CID 59315897) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
PubChem CID59315897
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
SMILESCC1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(=O)OC(C)(C)C)CC4)C1
InChIInChI=1S/C23H31N3O3/c1-15-6-5-10-25(13-15)21(27)16-7-8-19-17(12-16)18-14-26(11-9-20(18)24-19)22(28)29-23(2,3)4/h7-8,12,15,24H,5-6,9-11,13-14H2,1-4H3
InChIKeyPSTFWLMZIAOKJV-UHFFFAOYSA-N
XLogP4.33
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate (CID 59315897) is tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is CC1CCCN(C(=O)c2ccc3[nH]c4c(c3c2)CN(C(=O)OC(C)(C)C)CC4)C1.
What is the InChIKey of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
The InChIKey is PSTFWLMZIAOKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-15-6-5-10-25(13-15)21(27)16-7-8-19-17(12-16)18-14-26(11-9-20(18)24-19)22(28)29-23(2,3)4/h7-8,12,15,24H,5-6,9-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate?
tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 59315897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).