tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C32H42BrN3O4 — CID 70220560

IUPACtert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)cc2ccccc21
InChIInChI=1S/C32H42BrN3O4/c1-32(2,3)40-31(38)34-27(19-23-12-14-26(33)15-13-23)21-30(37)35-16-7-10-25(22-35)29-20-24-9-5-6-11-28(24)36(29)17-8-18-39-4/h5-6,9,11-15,20,25,27H,7-8,10,16-19,21-22H2,1-4H3,(H,34,38)/t25?,27-/m1/s1
InChIKeyWNIZHECZNMBOBP-ZCJYOONXSA-N
MW612.61 g/mol
LogP6.67
Rot. Bonds10

About tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 70220560) has the molecular formula C32H42BrN3O4 and a molecular weight of 612.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
PubChem CID70220560
Molecular FormulaC32H42BrN3O4
Molecular Weight612.61 g/mol
Exact Mass611.24
IUPAC Nametert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)cc2ccccc21
InChIInChI=1S/C32H42BrN3O4/c1-32(2,3)40-31(38)34-27(19-23-12-14-26(33)15-13-23)21-30(37)35-16-7-10-25(22-35)29-20-24-9-5-6-11-28(24)36(29)17-8-18-39-4/h5-6,9,11-15,20,25,27H,7-8,10,16-19,21-22H2,1-4H3,(H,34,38)/t25?,27-/m1/s1
InChIKeyWNIZHECZNMBOBP-ZCJYOONXSA-N
XLogP6.67
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-{2-[(2-methylpropyl)carbamoyl]ethyl}phenyl)-1H-indole-1-carboxylate
CID 25190812
tert-butyl N-[1-(4-bromobenzoyl)-3-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-2-methylindol-5-yl]carbamate
CID 127038307
(3R)-3-amino-1-[3-[4,6-difluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-phenylbutan-1-one
CID 46931432
4-[4-[(2R)-2-amino-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
CID 46931649
N-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-2-fluoroacetamide
CID 67535145
tert-butyl N-(4-bromophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]butan-2-yl]carbamate
CID 67535193
[(2R)-1-(4-bromophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 67535268
[(2R)-1-(4-bromo-2-fluorophenyl)-4-[3-[4-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamic acid
CID 67535305
[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
CID 67535583
tert-butyl N-(4-aminophenyl)-N-[(2R)-4-[3-[7-fluoro-1-(3-methoxypropyl)-3-methylindol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
CID 67535703
[(2R)-4-[3-[4,7-difluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
CID 67535869
[4-[3-[4,7-Difluoro-1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxo-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butan-2-yl]carbamic acid
CID 67535872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 70220560) is tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is COCCCn1c(C2CCCN(C(=O)C[C@@H](Cc3ccc(Br)cc3)NC(=O)OC(C)(C)C)C2)cc2ccccc21.
What is the InChIKey of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is WNIZHECZNMBOBP-ZCJYOONXSA-N. The full InChI is InChI=1S/C32H42BrN3O4/c1-32(2,3)40-31(38)34-27(19-23-12-14-26(33)15-13-23)21-30(37)35-16-7-10-25(22-35)29-20-24-9-5-6-11-28(24)36(29)17-8-18-39-4/h5-6,9,11-15,20,25,27H,7-8,10,16-19,21-22H2,1-4H3,(H,34,38)/t25?,27-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 612.61 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[3-[1-(3-methoxypropyl)indol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70220560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).