tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate

C23H30N2O2S — CID 54532223

IUPACtert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCNCCCc2c[nH]c3ccccc23)s1
InChIInChI=1S/C23H30N2O2S/c1-23(2,3)27-22(26)21-13-12-18(28-21)9-7-15-24-14-6-8-17-16-25-20-11-5-4-10-19(17)20/h4-5,10-13,16,24-25H,6-9,14-15H2,1-3H3
InChIKeyYXIDFIPQQMKIGE-UHFFFAOYSA-N
MW398.57 g/mol
LogP5.34
Rot. Bonds9

About tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate

tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate (PubChem CID 54532223) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate
PubChem CID54532223
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC Nametert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc(CCCNCCCc2c[nH]c3ccccc23)s1
InChIInChI=1S/C23H30N2O2S/c1-23(2,3)27-22(26)21-13-12-18(28-21)9-7-15-24-14-6-8-17-16-25-20-11-5-4-10-19(17)20/h4-5,10-13,16,24-25H,6-9,14-15H2,1-3H3
InChIKeyYXIDFIPQQMKIGE-UHFFFAOYSA-N
XLogP5.34
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate (CID 54532223) is tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate is CC(C)(C)OC(=O)c1ccc(CCCNCCCc2c[nH]c3ccccc23)s1.
What is the InChIKey of tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate?
The InChIKey is YXIDFIPQQMKIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-23(2,3)27-22(26)21-13-12-18(28-21)9-7-15-24-14-6-8-17-16-25-20-11-5-4-10-19(17)20/h4-5,10-13,16,24-25H,6-9,14-15H2,1-3H3.
What are the key properties of tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate?
tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate has a molecular weight of 398.57 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-[3-(1H-indol-3-yl)propylamino]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 54532223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).