tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate

C25H33N3O3 — CID 52585740

IUPACtert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(CN2CCc3ccccc32)cc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)26-15-6-9-23(29)27-17-19-10-12-20(13-11-19)18-28-16-14-21-7-4-5-8-22(21)28/h4-5,7-8,10-13H,6,9,14-18H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyQRBFEMQASYKELV-UHFFFAOYSA-N
MW423.56 g/mol
LogP4.17
Rot. Bonds8

About tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate

tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate (PubChem CID 52585740) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate
PubChem CID52585740
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Nametert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(CN2CCc3ccccc32)cc1
InChIInChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)26-15-6-9-23(29)27-17-19-10-12-20(13-11-19)18-28-16-14-21-7-4-5-8-22(21)28/h4-5,7-8,10-13H,6,9,14-18H2,1-3H3,(H,26,30)(H,27,29)
InChIKeyQRBFEMQASYKELV-UHFFFAOYSA-N
XLogP4.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.17
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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Related Compounds

tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-5-oxo-5-thiophen-2-ylpentanamide
CID 39045691
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 55678782
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)propanamide
CID 112838221
tert-butyl N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]carbamate
CID 112757446
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55675974
(2R)-N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-ethoxypropanamide
CID 52608840
N-[(4-chlorophenyl)methyl]-2-(2,3-dihydroindol-1-yl)acetamide
CID 2654337
methyl 4-(2,3-dihydroindol-1-ylmethyl)benzoate
CID 6473082
N-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-propan-2-ylsulfonylpropanamide
CID 55965309
N-[2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-2-oxoethyl]furan-2-carboxamide
CID 39046356
tert-butyl N-[2-[[N-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111560237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate (CID 52585740) is tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)NCc1ccc(CN2CCc3ccccc32)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate?
The InChIKey is QRBFEMQASYKELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-25(2,3)31-24(30)26-15-6-9-23(29)27-17-19-10-12-20(13-11-19)18-28-16-14-21-7-4-5-8-22(21)28/h4-5,7-8,10-13H,6,9,14-18H2,1-3H3,(H,26,30)(H,27,29).
What are the key properties of tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate?
tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate has a molecular weight of 423.56 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methylamino]-4-oxobutyl]carbamate is sourced from PubChem (CID 52585740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).