tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate

C20H31N3O2 — CID 113255300

IUPACtert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCN1CCCC(NCc2cccc3c2N(C(=O)OC(C)(C)C)CC3)C1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-12-10-15-7-5-8-16(18(15)23)13-21-17-9-6-11-22(4)14-17/h5,7-8,17,21H,6,9-14H2,1-4H3
InChIKeyGXKCIWUXCHQDKG-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.17
Rot. Bonds3

About tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate

tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 113255300) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID113255300
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
SMILESCN1CCCC(NCc2cccc3c2N(C(=O)OC(C)(C)C)CC3)C1
InChIInChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-12-10-15-7-5-8-16(18(15)23)13-21-17-9-6-11-22(4)14-17/h5,7-8,17,21H,6,9-14H2,1-4H3
InChIKeyGXKCIWUXCHQDKG-UHFFFAOYSA-N
XLogP3.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 7-[(thian-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 113255334
tert-butyl 7-[(thiolan-3-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103926199
tert-butyl 7-[[(2-methylcyclopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103752973
tert-butyl 8-[[(3-methylcyclobutyl)amino]methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113467134
tert-butyl 7-[[(5-oxopyrrolidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 114155316
tert-butyl 7-(ethylaminomethyl)-2,3-dihydroindole-1-carboxylate
CID 80502179
tert-butyl 7-[(2-methylbutan-2-ylamino)methyl]-2,3-dihydroindole-1-carboxylate
CID 103761026
tert-butyl 7-[[(3-amino-3-oxopropyl)amino]methyl]-2,3-dihydroindole-1-carboxylate
CID 103761054
tert-butyl 7-(nitrosomethyl)-2,3-dihydroindole-1-carboxylate
CID 89152421
tert-butyl 8-[(2-methylbutan-2-ylamino)methyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 113256679
tert-butyl 7-formyl-2,3-dihydroindole-1-carboxylate
CID 1481360
tert-butyl 3-(2,3-dihydro-1H-indol-7-ylmethylamino)pyrrolidine-1-carboxylate
CID 107239400

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate (CID 113255300) is tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate is CN1CCCC(NCc2cccc3c2N(C(=O)OC(C)(C)C)CC3)C1.
What is the InChIKey of tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is GXKCIWUXCHQDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-20(2,3)25-19(24)23-12-10-15-7-5-8-16(18(15)23)13-21-17-9-6-11-22(4)14-17/h5,7-8,17,21H,6,9-14H2,1-4H3.
What are the key properties of tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[[(1-methylpiperidin-3-yl)amino]methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 113255300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).