tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate

C22H31N3O4 — CID 52819846

IUPACtert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESCC(=O)N1CCc2cc(C(=O)N3CCC(CNC(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C22H31N3O4/c1-15(26)25-12-9-17-13-18(5-6-19(17)25)20(27)24-10-7-16(8-11-24)14-23-21(28)29-22(2,3)4/h5-6,13,16H,7-12,14H2,1-4H3,(H,23,28)
InChIKeyNRBVLFQCCWUXAD-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.97
Rot. Bonds3

About tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate (PubChem CID 52819846) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate
PubChem CID52819846
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESCC(=O)N1CCc2cc(C(=O)N3CCC(CNC(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C22H31N3O4/c1-15(26)25-12-9-17-13-18(5-6-19(17)25)20(27)24-10-7-16(8-11-24)14-23-21(28)29-22(2,3)4/h5-6,13,16H,7-12,14H2,1-4H3,(H,23,28)
InChIKeyNRBVLFQCCWUXAD-UHFFFAOYSA-N
XLogP2.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 171396385
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 171933146
tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
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1-[5-(4-cyclopentylpiperazine-1-carbonyl)-2,3-dihydroindol-1-yl]ethanone
CID 134020729
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
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2-[4-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperazin-1-yl]-N-cyclopropylacetamide
CID 24642612
tert-butyl N-[3-[[1-(3-fluorobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919419
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[2-[[1-(3-acetamidobenzoyl)piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916455
tert-butyl N-[(1-acetylpyrrolidin-3-yl)methyl]carbamate
CID 86648179

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate (CID 52819846) is tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate is CC(=O)N1CCc2cc(C(=O)N3CCC(CNC(=O)OC(C)(C)C)CC3)ccc21.
What is the InChIKey of tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is NRBVLFQCCWUXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-15(26)25-12-9-17-13-18(5-6-19(17)25)20(27)24-10-7-16(8-11-24)14-23-21(28)29-22(2,3)4/h5-6,13,16H,7-12,14H2,1-4H3,(H,23,28).
What are the key properties of tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 401.51 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 52819846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).