tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate

C18H25N3O2 — CID 174611063

IUPACtert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
SMILESCN1CCN(c2ccc3[nH]cc(C(=O)OC(C)(C)C)c3c2)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)15-12-19-16-6-5-13(11-14(15)16)21-9-7-20(4)8-10-21/h5-6,11-12,19H,7-10H2,1-4H3
InChIKeyNATAYPOLWPVFES-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.88
Rot. Bonds2

About tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate

tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate (PubChem CID 174611063) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
PubChem CID174611063
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate
SMILESCN1CCN(c2ccc3[nH]cc(C(=O)OC(C)(C)C)c3c2)CC1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)15-12-19-16-6-5-13(11-14(15)16)21-9-7-20(4)8-10-21/h5-6,11-12,19H,7-10H2,1-4H3
InChIKeyNATAYPOLWPVFES-UHFFFAOYSA-N
XLogP2.88
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate?
The IUPAC name of tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate (CID 174611063) is tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate?
The canonical SMILES for tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate is CN1CCN(c2ccc3[nH]cc(C(=O)OC(C)(C)C)c3c2)CC1.
What is the InChIKey of tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate?
The InChIKey is NATAYPOLWPVFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)23-17(22)15-12-19-16-6-5-13(11-14(15)16)21-9-7-20(4)8-10-21/h5-6,11-12,19H,7-10H2,1-4H3.
What are the key properties of tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate?
tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate has a molecular weight of 315.42 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(4-methylpiperazin-1-yl)-1H-indole-3-carboxylate is sourced from PubChem (CID 174611063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).